ChemSpider 2D Image | CZ4330000 | C14H17NO6

CZ4330000

  • Molecular FormulaC14H17NO6
  • Average mass295.288 Da
  • Monoisotopic mass295.105591 Da
  • ChemSpider ID39827

More details:






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

1,3-Benzenedicarboxylic acid, 5-nitro-, bis(1-methylethyl) ester [ACD/Index Name]
10552-74-6 [RN]
234-139-5 [EINECS]
5-Nitroisophtalate de diisopropyle [French] [ACD/IUPAC Name]
CZ4330000
Diisopropyl 5-nitroisophthalate [ACD/IUPAC Name]
Di-isopropyl 5-Nitroisophthalate
Diisopropyl-5-nitroisophthalat [German] [ACD/IUPAC Name]
dipropan-2-yl 5-nitrobenzene-1,3-dicarboxylate
MFCD00055456
More...

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

U6ZG3TTM2S [DBID]
UNII:U6ZG3TTM2S [DBID]
UNII-U6ZG3TTM2S [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2105 (estimated with error: 89) NIST Spectra mainlib_245278, replib_290261, replib_334632
    • Retention Index (Normal Alkane):

      2009 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C(1 min) ^ 25 0C/min -> 125 0C ^ 10 0C/min -> 300 0C (10 min); CAS no: 10552746; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Department of Food Safety, Ministry of Health; Welfare, Analytical methods for residual compositional substances of agricultural chemicals, feed aadditives, and veterinary drugs in foods, 2006.) NIST Spectra nist ri
      1995.7 (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) => 10C/min =>160C (5min) => 3C/min =>240C =>25C/min =>280C(10min); CAS no: 10552746; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chu, X.-G.; Hu, X.-Z.; Yao, H.-Y., Determination of 266 pesticide residues in apple juice by matrix solid-phase dispersion and gas chromatography-mass selective detection, J. Chromatogr. A, 1063, 2005, 201-210.) NIST Spectra nist ri
      1991.7 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 70C(2min) =>25C/min =>150C=>3C/min => 200C=> 8C/min =>280C(10min); CAS no: 10552746; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wong, J.W.; Webster, M.G.; Bezabeh, D.Z.; Hengel, M.J.; Ngim, K.K.; Krynitsky, A.J.; Ebeler, S.E., Multiresidue determination of pesticides in malt beverages by capillary gas chromatography with mass spectrometry and selected ion monitoring, J. Agric. Food Chem., 52, 2004, 6361-6372.) NIST Spectra nist ri
      1966 (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: 10552746; 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
      1990 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 85 0C (1 min) ^ 40 0C/min -> 150 0C (2 min) ^ 10 0C/min -> 280 0C (20 min); CAS no: 10552746; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Holland, P.T.; McNaughton, D.E.; Malcolm, C.P., Multiresidue analysis of pesticides in wines by solid-phase extraction, J. AOAC Int., 77(1), 1994, 79-86.) NIST Spectra nist ri
    • Retention Index (Linear):

      2007 (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: 2 K/min; Start T: 70 C; End T: 300 C; CAS no: 10552746; Active phase: SLB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mondello, L.; Casilli, A.; Tranchida, P.Q.; Presti, M.L.; Dugo, P.; Dugo, G., Comprehensive gas chromatography coupled to mass spectrometry for the separation of pesticides in a very complex matrix, Anal. Bioanal. Chem., 389, 2007, 1755-1763.) NIST Spectra nist ri
      2013 (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: 2 K/min; Start T: 70 C; End T: 300 C; CAS no: 10552746; Active phase: SLB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mondello, L.; Casilli, A.; Tranchida, P.Q.; Presti, M.L.; Dugo, P.; Dugo, G., Comprehensive gas chromatography coupled to mass spectrometry for the separation of pesticides in a very complex matrix, Anal. Bioanal. Chem., 389, 2007, 1755-1763.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 397.9±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.8±3.0 kJ/mol
Flash Point: 157.4±24.3 °C
Index of Refraction: 1.526
Molar Refractivity: 74.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 189.58
ACD/KOC (pH 5.5): 1486.12
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 189.58
ACD/KOC (pH 7.4): 1486.12
Polar Surface Area: 98 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 243.8±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.89E-005  (Modified Grain method)
    MP  (exp database):  65 deg C
    Subcooled liquid VP: 9.2E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.121
       log Kow used: 3.30 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.7 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91.105 mg/L
    Wat Sol (Exper. database match) =  2.70
       Exper. Ref:  TOMLIN,C (1997)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-009  atm-m3/mole
   Group Method:   5.11E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.861E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -6.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.251
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6503
   Biowin2 (Non-Linear Model)     :   0.9886
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6574  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7712  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2585
   Biowin6 (MITI Non-Linear Model):   0.0366
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0294
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0123 Pa (9.2E-005 mm Hg)
  Log Koa (Koawin est  ): 10.251
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000245 
       Octanol/air (Koa) model:  0.00438 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00876 
       Mackay model           :  0.0192 
       Octanol/air (Koa) model:  0.259 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.9074 E-12 cm3/molecule-sec
      Half-Life =     1.548 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.582 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.014 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  340.6
      Log Koc:  2.532 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.792E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.385  days   
  Kb Half-Life at pH 7:      13.851  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.840 (BCF = 69.16)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.969E+005  hours   (8204 days)
    Half-Life from Model Lake : 2.148E+006  hours   (8.95E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       0.0369          37.2         1000       
   Water     12.2            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.552           8.1e+003     0          
     Persistence Time: 1.78e+003 hr




                    

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