ChemSpider 2D Image | Benzyl nonyl succinate | C20H30O4

Benzyl nonyl succinate

  • Molecular FormulaC20H30O4
  • Average mass334.450 Da
  • Monoisotopic mass334.214417 Da
  • ChemSpider ID460402

More details:

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

1-Benzyl 4-nonyl succinate
Benzyl nonyl succinate [ACD/IUPAC Name]
Benzyl-nonyl-succinat [German] [ACD/IUPAC Name]
Butanedioic acid, nonyl phenylmethyl ester [ACD/Index Name]
Succinate de benzyle et de nonyle [French] [ACD/IUPAC Name]
119450-17-8 [RN]
1-BENZYL 4-NONYL BUTANEDIOATE
Nonyl benzyl succinate

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

  • Gas Chromatography

    • Retention Index (Kovats):

      2420 (estimated with error: 47) NIST Spectra mainlib_115104

    • Retention Index (Linear):

      2448 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 0.8 m; Column type: Packed; Heat rate: 12 K/min; Start T: 150 C; End T: 300 C; CAS no: 119450178; Active phase: OV-101; Carrier gas: N2; Substrate: Gas-Chrom Q (80-100 mesh); Data type: Linear RI; Authors: Dziwinski, E.; Hetper, J., Gas Chromatography-Mass Spectrometry of C1-C10 Alkyl Benzyl Succinates, J. Chromatogr., 446, 1988, 103-108.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 424.4±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.9±3.0 kJ/mol
Flash Point: 202.4±20.2 °C
Index of Refraction: 1.492
Molar Refractivity: 94.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 6.20
ACD/LogD (pH 5.5): 6.65
ACD/BCF (pH 5.5): 66204.95
ACD/KOC (pH 5.5): 98259.36
ACD/LogD (pH 7.4): 6.65
ACD/BCF (pH 7.4): 66204.95
ACD/KOC (pH 7.4): 98259.36
Polar Surface Area: 53 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 327.3±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) =  6.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  37.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-005  (Modified Grain method)
    Subcooled liquid VP: 1.97E-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):  0.05323
       log Kow used: 6.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.030013 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.32E-007  atm-m3/mole
   Group Method:   1.25E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.248E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.04  (KowWin est)
  Log Kaw used:  -4.753  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.793
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1732
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0608  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0971  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8846
   Biowin6 (MITI Non-Linear Model):   0.9278
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7761
 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):  0.00263 Pa (1.97E-005 mm Hg)
  Log Koa (Koawin est  ): 10.793
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00114 
       Octanol/air (Koa) model:  0.0152 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0396 
       Mackay model           :  0.0837 
       Octanol/air (Koa) model:  0.549 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.6842 E-12 cm3/molecule-sec
      Half-Life =     0.572 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.870 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0617 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.726E+004
      Log Koc:  4.237 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.664E-001  L/mol-sec
  Kb Half-Life at pH 8:      48.210  days   
  Kb Half-Life at pH 7:       1.320  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.452 (BCF = 283.1)
       log Kow used: 6.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.566E+004  hours   (3569 days)
    Half-Life from Model Lake : 9.346E+005  hours   (3.894E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.32  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.55  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       0.106           13.7         1000       
   Water     6.11            360          1000       
   Soil      46.9            720          1000       
   Sediment  46.9            3.24e+003    0          
     Persistence Time: 1.24e+003 hr

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