ChemSpider 2D Image | 2,3-Dihydroxypropyl 2-heptylnonanoate | C19H38O4

2,3-Dihydroxypropyl 2-heptylnonanoate

  • Molecular FormulaC19H38O4
  • Average mass330.503 Da
  • Monoisotopic mass330.277008 Da
  • ChemSpider ID218290

More details:

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

2,3-Dihydroxypropyl 2-heptylnonanoate [ACD/IUPAC Name]
2,3-Dihydroxypropyl-2-heptylnonanoat [German] [ACD/IUPAC Name]
2-Heptylnonanoate de 2,3-dihydroxypropyle [French] [ACD/IUPAC Name]
Nonanoic acid, 2-heptyl-, 2,3-dihydroxypropyl ester [ACD/Index Name]

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

NCIOpen2_008418 [DBID]
NSC67413 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 446.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 81.4±6.0 kJ/mol
Flash Point: 144.9±16.7 °C
Index of Refraction: 1.468
Molar Refractivity: 94.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 5.98
ACD/LogD (pH 5.5): 6.49
ACD/BCF (pH 5.5): 50724.23
ACD/KOC (pH 5.5): 81203.63
ACD/LogD (pH 7.4): 6.49
ACD/BCF (pH 7.4): 50724.12
ACD/KOC (pH 7.4): 81203.45
Polar Surface Area: 67 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 341.4±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) =  5.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-009  (Modified Grain method)
    Subcooled liquid VP: 2.17E-008 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):  0.1447
       log Kow used: 5.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.132 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-008  atm-m3/mole
   Group Method:   9.52E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.697E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.56  (KowWin est)
  Log Kaw used:  -6.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.610
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2987
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5256  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3969  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9862
   Biowin6 (MITI Non-Linear Model):   0.9641
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5110
 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):  2.89E-006 Pa (2.17E-008 mm Hg)
  Log Koa (Koawin est  ): 11.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04 
       Octanol/air (Koa) model:  0.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.889 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.0841 E-12 cm3/molecule-sec
      Half-Life =     0.314 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.766 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  160.3
      Log Koc:  2.205 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.371E-002  L/mol-sec
  Kb Half-Life at pH 8:     183.520  days   
  Kb Half-Life at pH 7:       5.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.582 (BCF = 381.6)
       log Kow used: 5.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.883E+004  hours   (2034 days)
    Half-Life from Model Lake : 5.328E+005  hours   (2.22E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              88.99  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.24  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       0.546           7.53         1000       
   Water     14.4            208          1000       
   Soil      53.3            416          1000       
   Sediment  31.7            1.87e+003    0          
     Persistence Time: 456 hr

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