ChemSpider 2D Image | DCG-IV | C7H9NO6

DCG-IV

  • Molecular FormulaC7H9NO6
  • Average mass203.150 Da
  • Monoisotopic mass203.042984 Da
  • ChemSpider ID4470521

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1R,2R)-3-[(S)-Amino(carboxy)methyl]-1,2-cyclopropandicarbonsäure [German] [ACD/IUPAC Name]
(1R,2R)-3-[(S)-Amino(carboxy)methyl]-1,2-cyclopropanedicarboxylic acid [ACD/IUPAC Name]
(1R,2R)-3-[(S)-Amino(carboxy)methyl]cyclopropane-1,2-dicarboxylic acid
(1R,2R)-3-[(S)-Aminocarboxymethyl]-1,2-cyclopropanedicarboxylic acid
1,2-Cyclopropanedicarboxylic acid, 3-[(S)-aminocarboxymethyl]-, (1R,2R)- [ACD/Index Name]
147782-19-2 [RN]
Acide (1R,2R)-3-[(S)-amino(carboxy)méthyl]-1,2-cyclopropanedicarboxylique [French] [ACD/IUPAC Name]
DCG IV
DCG-IV [Wiki]
(1R,2R)-3-((S)-Amino-carboxy-methyl)-cyclopropane-1,2-dicarboxylic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.8±0.1 g/cm3
    Boiling Point: 503.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.8 mmHg at 25°C
    Enthalpy of Vaporization: 84.6±6.0 kJ/mol
    Flash Point: 258.5±27.3 °C
    Index of Refraction: 1.643
    Molar Refractivity: 40.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 5
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: -1.87
    ACD/LogD (pH 5.5): -5.14
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -5.71
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 138 Å2
    Polarizability: 16.0±0.5 10-24cm3
    Surface Tension: 119.2±3.0 dyne/cm
    Molar Volume: 111.6±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) =  -4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.6E-010  (Modified Grain method)
    Subcooled liquid VP: 5.31E-007 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):  1e+006
       log Kow used: -4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83375 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.41E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.230E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.42  (KowWin est)
  Log Kaw used:  -17.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0227
   Biowin2 (Non-Linear Model)     :   0.9594
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.8685  (days        )
   Biowin4 (Primary Survey Model) :   4.7546  (hours       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6712
   Biowin6 (MITI Non-Linear Model):   0.3300
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.5262
 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):  7.08E-005 Pa (5.31E-007 mm Hg)
  Log Koa (Koawin est  ): 13.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0424 
       Octanol/air (Koa) model:  3.56 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.605 
       Mackay model           :  0.772 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.3640 E-12 cm3/molecule-sec
      Half-Life =     0.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.261 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.689 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  137.3
      Log Koc:  2.138 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -4.42 (estimated)

 Volatilization from Water:
    Henry LC:  6.41E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.302E+016  hours   (5.424E+014 days)
    Half-Life from Model Lake :  1.42E+017  hours   (5.918E+015 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       3.39e-011       6.52         1000       
   Water     26.8            55.9         1000       
   Soil      73.2            112          1000       
   Sediment  0.0344          503          0          
     Persistence Time: 123 hr

    Click to predict properties on the Chemicalize site


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