ChemSpider 2D Image | 1,5-Dimethyl 4-deoxy-3-C-(methoxycarbonyl)-D-erythro-pentarate | C9H14O8

1,5-Dimethyl 4-deoxy-3-C-(methoxycarbonyl)-D-erythro-pentarate

  • Molecular FormulaC9H14O8
  • Average mass250.203 Da
  • Monoisotopic mass250.068863 Da
  • ChemSpider ID8010519
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

1,5-Dimethyl 4-deoxy-3-C-(methoxycarbonyl)-D-erythro-pentarate [ACD/IUPAC Name]
1,5-Dimethyl-4-desoxy-3-C-(methoxycarbonyl)-D-erythro-pentarat [German] [ACD/IUPAC Name]
4-Désoxy-3-C-(méthoxycarbonyl)-D-érythro-pentarate de 1,5-diméthyle [French] [ACD/IUPAC Name]
D-erythro-Pentaric acid, 4-deoxy-3-C-(methoxycarbonyl)-, 1,5-dimethyl ester [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 382.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 72.9±6.0 kJ/mol
Flash Point: 146.6±21.4 °C
Index of Refraction: 1.481
Molar Refractivity: 52.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.04
ACD/LogD (pH 5.5): -0.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.32
ACD/LogD (pH 7.4): -0.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.30
Polar Surface Area: 119 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 183.0±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) =  -1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-005  (Modified Grain method)
    Subcooled liquid VP: 1.64E-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):  1.939e+005
       log Kow used: -1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.26E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.377E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.07  (KowWin est)
  Log Kaw used:  -5.759  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.689
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1258
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0147  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1496  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2277
   Biowin6 (MITI Non-Linear Model):   0.9883
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7716
 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):  0.00219 Pa (1.64E-005 mm Hg)
  Log Koa (Koawin est  ): 4.689
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00137 
       Octanol/air (Koa) model:  1.2E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0472 
       Mackay model           :  0.0989 
       Octanol/air (Koa) model:  9.6E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.0317 E-12 cm3/molecule-sec
      Half-Life =     1.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.795 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0731 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.135E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.029  years  
  Kb Half-Life at pH 7:      10.288  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.07 (estimated)

 Volatilization from Water:
    Henry LC:  4.26E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.174E+004  hours   (905.9 days)
    Half-Life from Model Lake : 2.373E+005  hours   (9888 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.759           25.6         1000       
   Water     41.3            360          1000       
   Soil      57.8            720          1000       
   Sediment  0.0756          3.24e+003    0          
     Persistence Time: 488 hr




                    

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