ChemSpider 2D Image | (1R,2S,3S)-2-[(R)-Amino(carboxy)methyl]-3-phenylcyclopropanecarboxylic acid | C12H13NO4

(1R,2S,3S)-2-[(R)-Amino(carboxy)methyl]-3-phenylcyclopropanecarboxylic acid

  • Molecular FormulaC12H13NO4
  • Average mass235.236 Da
  • Monoisotopic mass235.084457 Da
  • ChemSpider ID8235513

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,2S,3S)-2-[(R)-Amino(carboxy)methyl]-3-phenylcyclopropancarbonsäure [German] [ACD/IUPAC Name]
(1R,2S,3S)-2-[(R)-Amino(carboxy)methyl]-3-phenylcyclopropanecarboxylic acid [ACD/IUPAC Name]
Acide (1R,2S,3S)-2-[(R)-amino(carboxy)méthyl]-3-phénylcyclopropanecarboxylique [French] [ACD/IUPAC Name]
Cyclopropaneacetic acid, α-amino-2-carboxy-3-phenyl-, (αR,1S,2R,3S)- [ACD/Index Name]
(2R,1S,2R,3S)-2-(2-Carboxy-3-phenylcyclopropyl)glycine
PCCG-13

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

Density: 1.4±0.1 g/cm3
Boiling Point: 491.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.8±3.0 kJ/mol
Flash Point: 250.9±27.3 °C
Index of Refraction: 1.637
Molar Refractivity: 58.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.51
ACD/LogD (pH 5.5): -2.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 101 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 74.4±3.0 dyne/cm
Molar Volume: 163.6±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) =  -1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.14E-010  (Modified Grain method)
    Subcooled liquid VP: 4.82E-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):  1.157e+004
       log Kow used: -1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  582.71 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 :   6.96E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.108E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.97  (KowWin est)
  Log Kaw used:  -13.546  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1175
   Biowin2 (Non-Linear Model)     :   0.9883
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3801  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2591  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4135
   Biowin6 (MITI Non-Linear Model):   0.1448
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9596
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.43E-005 Pa (4.82E-007 mm Hg)
  Log Koa (Koawin est  ): 11.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0467 
       Octanol/air (Koa) model:  0.0925 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.628 
       Mackay model           :  0.789 
       Octanol/air (Koa) model:  0.881 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.4846 E-12 cm3/molecule-sec
      Half-Life =     0.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.952 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.708 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1050
      Log Koc:  3.021 

 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: -1.97 (estimated)

 Volatilization from Water:
    Henry LC:  6.96E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.29E+012  hours   (5.376E+010 days)
    Half-Life from Model Lake : 1.408E+013  hours   (5.865E+011 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       1.27e-007       5.9          1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

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