ChemSpider 2D Image | Butyl cyclohexyl phthalate | C18H24O4

Butyl cyclohexyl phthalate

  • Molecular FormulaC18H24O4
  • Average mass304.381 Da
  • Monoisotopic mass304.167450 Da
  • ChemSpider ID6521

More details:






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

1,2-Benzenedicarboxylic acid, butyl cyclohexyl ester [ACD/Index Name]
201-548-5 [EINECS]
84-64-0 [RN]
butyl cyclohexyl benzene-1,2-dicarboxylate
Butyl cyclohexyl phthalate [ACD/IUPAC Name]
Butyl-cyclohexyl-phthalat [German] [ACD/IUPAC Name]
Phtalate de butyle et de cyclohexyle [French] [ACD/IUPAC Name]
Phthalic acid, butyl cyclohexyl ester (8CI)
1, 2-Benzenedicarboxylic acid, diethyl ester
1,2-Benzenedicarboxylic acid 1-butyl 2-cyclohexyl ester
More...

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

BI70L704B7 [DBID]
AI3-00329 [DBID]
AI3-09073 [DBID]
AIDS001365 [DBID]
AIDS-001365 [DBID]
BRN 1912500 [DBID]
C14175 [DBID]
CCRIS 2675 [DBID]
CCRIS 4693 [DBID]
CCRIS 6189 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      brown liquid Oxford University Chemical Safety Data (No longer updated) More details
      Yellow Liquid Novochemy [NC-44542]
    • Stability:

      Stable. Hydrolyzes under low or high pH conditions. Incompatiblewith strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22 Novochemy [NC-44542]
      20/21/36/37/39 Novochemy [NC-44542]
      GHS07; GHS09 Novochemy [NC-44542]
      H332; H403 Novochemy [NC-44542]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-44542]
      Treat as potentially harmful. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Novochemy [NC-44542]
      Xn Novochemy [NC-44542]
  • Gas Chromatography

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

Density: 1.1±0.1 g/cm3
Boiling Point: 385.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.5±3.0 kJ/mol
Flash Point: 184.4±18.8 °C
Index of Refraction: 1.524
Molar Refractivity: 84.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.29
ACD/LogD (pH 5.5): 5.02
ACD/BCF (pH 5.5): 3821.08
ACD/KOC (pH 5.5): 12756.23
ACD/LogD (pH 7.4): 5.02
ACD/BCF (pH 7.4): 3821.08
ACD/KOC (pH 7.4): 12756.23
Polar Surface Area: 53 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 42.9±5.0 dyne/cm
Molar Volume: 274.4±5.0 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) =  5.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.35E-005  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  189-222 @ 5 mm Hg deg C
    VP  (exp database):  4.77E-06 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.2796
       log Kow used: 5.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9393 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.51E-007  atm-m3/mole
   Group Method:   1.69E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.664E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.41  (KowWin est)
  Log Kaw used:  -4.410  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.820
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0594
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1053  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1356  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7867
   Biowin6 (MITI Non-Linear Model):   0.8134
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0819
 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):  0.000636 Pa (4.77E-006 mm Hg)
  Log Koa (Koawin est  ): 9.820
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00472 
       Octanol/air (Koa) model:  0.00162 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.146 
       Mackay model           :  0.274 
       Octanol/air (Koa) model:  0.115 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.7303 E-12 cm3/molecule-sec
      Half-Life =     0.639 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.672 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.21 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5074
      Log Koc:  3.705 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.146E-002  L/mol-sec
  Kb Half-Life at pH 8:     193.500  days   
  Kb Half-Life at pH 7:       5.298  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.463 (BCF = 2903)
       log Kow used: 5.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       6046  hours   (251.9 days)
    Half-Life from Model Lake :  6.61E+004  hours   (2754 days)

 Removal In Wastewater Treatment:
    Total removal:              87.04  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.30  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.604           15.3         1000       
   Water     12.5            360          1000       
   Soil      53.7            720          1000       
   Sediment  33.2            3.24e+003    0          
     Persistence Time: 774 hr




                    

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