ChemSpider 2D Image | DIMETHYL 3,4-DIHYDROXYPYRROLE-2,5-DICARBOXYLATE | C8H9NO6

DIMETHYL 3,4-DIHYDROXYPYRROLE-2,5-DICARBOXYLATE

  • Molecular FormulaC8H9NO6
  • Average mass215.160 Da
  • Monoisotopic mass215.042984 Da
  • ChemSpider ID17922531

More details:

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

1632-19-5 [RN]
1H-Pyrrole-2,5-dicarboxylic acid, 3,4-dihydroxy-, dimethyl ester [ACD/Index Name]
3,4-Dihydroxy-1H-pyrrole-2,5-dicarboxylate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 3,4-dihydroxy-1H-pyrrole-2,5-dicarboxylate [ACD/IUPAC Name]
DIMETHYL 3,4-DIHYDROXYPYRROLE-2,5-DICARBOXYLATE
Dimethyl-3,4-dihydroxy-1H-pyrrol-2,5-dicarboxylat [German] [ACD/IUPAC Name]
2,5-dimethyl 3,4-dihydroxy-1H-pyrrole-2,5-dicarboxylate
3,4-Dihydroxypyrrole-2,5-dicarboxylic acid dimethyl ester
3-[[(1,1-Dimethylethoxy)carbonyl]amino]-L-alanine methyl ester
4-oxo-4,5,6,7-tetrahydrobenzofuran-3-carboxylic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 402.8±40.0 °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: 197.4±27.3 °C
Index of Refraction: 1.599
Molar Refractivity: 48.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): -0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.32
ACD/LogD (pH 7.4): -0.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.43
Polar Surface Area: 109 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 70.3±3.0 dyne/cm
Molar Volume: 140.4±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) =  -0.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-006  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  8.195e+004
       log Kow used: -0.41 (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
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.08E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.526E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.41  (KowWin est)
  Log Kaw used:  -15.778  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.368
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2251
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1169  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0746  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8888
   Biowin6 (MITI Non-Linear Model):   0.9022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1821
 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):  0.00144 Pa (1.08E-005 mm Hg)
  Log Koa (Koawin est  ): 15.368
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00208 
       Octanol/air (Koa) model:  573 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.07 
       Mackay model           :  0.143 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.2655 E-12 cm3/molecule-sec
      Half-Life =     3.275 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    39.305 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.96
      Log Koc:  1.740 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.995E-002  L/mol-sec
  Kb Half-Life at pH 8:     100.335  days   
  Kb Half-Life at pH 7:       2.747  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.41 (estimated)

 Volatilization from Water:
    Henry LC:  4.08E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.105E+014  hours   (8.77E+012 days)
    Half-Life from Model Lake : 2.296E+015  hours   (9.568E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.04e-010       78.6         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr

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