ChemSpider 2D Image | Benzyl butyl phthalate | C19H20O4

Benzyl butyl phthalate

  • Molecular FormulaC19H20O4
  • Average mass312.360 Da
  • Monoisotopic mass312.136169 Da
  • ChemSpider ID2257

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,2-Benzenedicarboxylic acid, butyl phenylmethyl ester [ACD/Index Name]
85-68-7 [RN]
benzyl butyl benzene-1,2-dicarboxylate
Benzyl butyl phthalate [ACD/IUPAC Name]
Benzyl-butyl-phthalat [German] [ACD/IUPAC Name]
BUTYL BENZYL PHTHALATE
Phtalate de benzyle et de butyle [French] [ACD/IUPAC Name]
[85-68-7]
1,2-Benzenedicarboxylic acid 1-butyl 2-(phenylmethyl) ester
1,2-BENZENEDICARBOXYLIC ACID BENZYL BUTYLESTER
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

308501_ALDRICH [DBID]
36927_RIEDEL [DBID]
442503_SUPELCO [DBID]
AI3-14777 [DBID]
BRN 2062204 [DBID]
C14211 [DBID]
Caswell No. 125G [DBID]
CCRIS 104 [DBID]
DivK1c_006718 [DBID]
HSDB 2107 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Minimize exposure. Oxford University Chemical Safety Data (No longer updated)
    • Stability:

      ORL RAT LD50 2500 mg kg-1, ORL-MUS LD50 2602 mg kg-1 Oxford University Chemical Safety Data (No longer updated)
    • Safety:

      53-45-60-61 Alfa Aesar B24769
      61-62-50/53 Alfa Aesar B24769
      9 Alfa Aesar B24769
      Danger Alfa Aesar B24769
      Danger Biosynth Q-101286
      GHS08; GHS09 Biosynth Q-101286
      H360; H410 Biosynth Q-101286
      H360Df-H400-H410 Alfa Aesar B24769
      http://ptcl.chem.ox.ac.uk/MSDS/BR/brij 58.html Oxford University Chemical Safety Data (No longer updated)
      P201; P273; P308+P313; P501 Biosynth Q-101286
      P281-P273-P308+P313-P391-P405-P501a Alfa Aesar B24769
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar B24769
    • Therapeutical Effect:

      plasticiser, suspect endocrine disruptor Microsource [00330087]
    • Compound Source:

      synthetic Microsource [00330087]
  • Gas Chromatography
    • Retention Index (Kovats):

      2411 (estimated with error: 47) NIST Spectra mainlib_70301, replib_228654, replib_114947, replib_163614
      2327 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 85687; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb G HP (80-100 mesh); Data type: Kovats RI; Authors: Ramsey, J.D.; Lee, T.D.; Osselton, M.D.; Moffat, A.C., Gas-liquid chromatographic retention indices of 296 non-drug substances on SE-30 or OV-1 likely to be encountered in toxicological analyses, J. Chromatogr., 184, 1980, 185-206.) NIST Spectra nist ri
    • Retention Index (Lee):

      378.4 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 285 C; End time: 29.5 min; Start time: 3 min; CAS no: 85687; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Donnelly, J.R.; Abdel-Hamid, M.S.; Jeter, J.L.; Gurka, D.F., Application of gas chromatographic retention properties to the identification of environmental contaminants, J. Chromatogr., 642, 1993, 409-415.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2290.6 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 85687; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri
      2290 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 85687; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      2327 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 85687; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      2358.9 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 260 C; End time: 28 min; Start time: 2 min; CAS no: 85687; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Leffingwell, J.C.; Alford, E.D., Volatile constituents of Perique tobacco, Electron. J. Environ. Agric. Food Chem., 4(2), 2005, 899-915.) NIST Spectra nist ri
      2331.2 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(1min) =>50C/min =>200C => 15C/min => 350C (2min); CAS no: 85687; Active phase: DB-5MS; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: George, C.; Prest, H., A new approach to the analysis of phthalate esters by GC/MS, 2003.) NIST Spectra nist ri
      2328.3 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 85687; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri
      2306.6 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 120 C; End T: 160 C; End time: 16 min; CAS no: 85687; Active phase: DB-5; Data type: Normal alkane RI; Authors: Lopez-Avila, V.; Milanes, J.; Beckert, W.F., Single-laboratory evaluation of method 8060 for the determination of phthalates in environmental samples, J. Ass. Offic. Anal. Chem, 74(5), 1991, 793-808.) NIST Spectra nist ri
      2340.7 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Description: 150 0C (0.5 min) ^ 3 0C/min -> 220 0C ^ 5 0C/min -> 275 0C (15 min); CAS no: 85687; Active phase: DB-5; Data type: Normal alkane RI; Authors: Lopez-Avila, V.; Milanes, J.; Beckert, W.F., Single-laboratory evaluation of method 8060 for the determination of phthalates in environmental samples, J. Ass. Offic. Anal. Chem, 74(5), 1991, 793-808.) NIST Spectra nist ri
      2350 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 50 C; End T: 250 C; End time: 12 min; Start time: 2 min; CAS no: 85687; Active phase: SE-54; Carrier gas: He; Data type: Normal alkane RI; Authors: Harland, B.J.; Cumming, R.I.; Gillings, E., The Kovats indexes of some organic micropollutants on an SE54 capillary column, EUR, I Org. Micropollut. Aquat. Environ., EUR 10388, 1986, 123-127.) NIST Spectra nist ri
      2320.9 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 6 ft; Column type: Packed; Heat rate: 8 K/min; Start T: 100 C; End T: 330 C; End time: 8 min; Start time: 4 min; CAS no: 85687; Active phase: UCW-98; Substrate: Diatoport S; Data type: Normal alkane RI; Authors: Krishen, A., Programmed Temperature Gas Chromatography for Identification of Ester Plasticizers, Anal. Chem., 43(8), 1971, 1130-1132.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 408.3±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.0±3.0 kJ/mol
Flash Point: 198.3±20.2 °C
Index of Refraction: 1.553
Molar Refractivity: 88.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.00
ACD/LogD (pH 5.5): 4.67
ACD/BCF (pH 5.5): 2096.23
ACD/KOC (pH 5.5): 8300.09
ACD/LogD (pH 7.4): 4.67
ACD/BCF (pH 7.4): 2096.23
ACD/KOC (pH 7.4): 8300.09
Polar Surface Area: 53 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 275.4±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.84
    Log Kow (Exper. database match) =  4.73
       Exper. Ref:  Ellington,JJ & Floyd,TL (1996)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.4E-005  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  370 deg C
    VP  (exp database):  8.25E-06 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.9489
       log Kow used: 4.73 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.69 mg/L (25 deg C)
        Exper. Ref:  HOWARD,PH ET AL. (1985)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0791 mg/L
    Wat Sol (Exper. database match) =  2.69
       Exper. Ref:  HOWARD,PH ET AL. (1985)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.22E-008  atm-m3/mole
   Group Method:   2.13E-009  atm-m3/mole
   Exper Database: 1.26E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.906E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (exp database)
  Log Kaw used:  -4.288  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.018
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1837
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1096  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1289  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6372
   Biowin6 (MITI Non-Linear Model):   0.6604
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2124
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0011 Pa (8.25E-006 mm Hg)
  Log Koa (Koawin est  ): 9.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00273 
       Octanol/air (Koa) model:  0.000256 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0897 
       Mackay model           :  0.179 
       Octanol/air (Koa) model:  0.0201 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.0492 E-12 cm3/molecule-sec
      Half-Life =     0.968 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.616 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.134 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9359
      Log Koc:  3.971 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.585E-001  L/mol-sec
  Kb Half-Life at pH 8:      50.617  days   
  Kb Half-Life at pH 7:       1.386  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.942 (BCF = 875.2)
       log Kow used: 4.73 (expkow database)

 Volatilization from Water:
    Henry LC:  1.26E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      823.1  hours   (34.29 days)
    Half-Life from Model Lake :       9127  hours   (380.3 days)

 Removal In Wastewater Treatment:
    Total removal:              67.36  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.73  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.42            23.2         1000       
   Water     19.9            360          1000       
   Soil      66              720          1000       
   Sediment  12.7            3.24e+003    0          
     Persistence Time: 551 hr




                    

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