ChemSpider 2D Image | J438MW345S | C19H34O4

J438MW345S

  • Molecular FormulaC19H34O4
  • Average mass326.471 Da
  • Monoisotopic mass326.245697 Da
  • ChemSpider ID9326656

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,5R)-1,2:4,5-Dianhydro-3-deoxy-1-(8-methoxy-8-oxooctyl)-5-pentyl-D-erythro-pentitol [ACD/IUPAC Name]
(1S,5R)-1,2:4,5-Dianhydro-3-desoxy-1-(8-methoxy-8-oxooctyl)-5-pentyl-D-erythro-pentitol [German] [ACD/IUPAC Name]
(1S,5R)-1,2:4,5-Dianhydro-3-désoxy-1-(8-méthoxy-8-oxooctyl)-5-pentyl-D-érythro-pentitol [French] [ACD/IUPAC Name]
10012-52-9 [RN]
cis,cis-methyl 9,10:12,13-diepoxystearate
D-erythro-Pentitol, 1,2:4,5-dianhydro-3-deoxy-1-C-(8-methoxy-8-oxooctyl)-5-C-pentyl-, (1S,5R)- [ACD/Index Name]
J438MW345S
UNII:J438MW345S
CIS-9:10,12:13-DIEPOXYSTEARIC ACIDMETHYL ESTER
METHYL 9,10:12,13-DIEPOXYSTEARATE, CIS,CIS-

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

Density: 1.0±0.1 g/cm3
Boiling Point: 406.8±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.9±3.0 kJ/mol
Flash Point: 173.8±19.0 °C
Index of Refraction: 1.471
Molar Refractivity: 91.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 5.73
ACD/LogD (pH 5.5): 5.18
ACD/BCF (pH 5.5): 5087.90
ACD/KOC (pH 5.5): 15657.89
ACD/LogD (pH 7.4): 5.18
ACD/BCF (pH 7.4): 5087.90
ACD/KOC (pH 7.4): 15657.89
Polar Surface Area: 51 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 325.9±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) =  5.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.52E-006  (Modified Grain method)
    Subcooled liquid VP: 3.22E-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):  0.3115
       log Kow used: 5.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.48659 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.80E-008  atm-m3/mole
   Group Method:   3.38E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.854E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.20  (KowWin est)
  Log Kaw used:  -5.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.696
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1800
   Biowin2 (Non-Linear Model)     :   0.0716
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8989  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8553  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7311
   Biowin6 (MITI Non-Linear Model):   0.5019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4862
 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):  0.00429 Pa (3.22E-005 mm Hg)
  Log Koa (Koawin est  ): 10.696
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000699 
       Octanol/air (Koa) model:  0.0122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0246 
       Mackay model           :  0.0529 
       Octanol/air (Koa) model:  0.494 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.4526 E-12 cm3/molecule-sec
      Half-Life =     0.613 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.354 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0388 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  579.1
      Log Koc:  2.763 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.634E-002  L/mol-sec
  Kb Half-Life at pH 8:     120.916  days   
  Kb Half-Life at pH 7:       3.310  years  

  Total Ka (acid-catalyzed) at 25 deg C :  8.613E-002  L/mol-sec
  Ka Half-Life at pH 7:       2.550  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.303 (BCF = 200.9)
       log Kow used: 5.20 (estimated)

 Volatilization from Water:
    Henry LC:  7.8E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.356E+004  hours   (565.2 days)
    Half-Life from Model Lake : 1.481E+005  hours   (6172 days)

 Removal In Wastewater Treatment:
    Total removal:              83.11  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.40  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       0.491           14.7         1000       
   Water     13.9            360          1000       
   Soil      61.4            720          1000       
   Sediment  24.2            3.24e+003    0          
     Persistence Time: 749 hr

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