ChemSpider 2D Image | (1R,2S)-1-amino-2-vinylcyclopropanecarboxylic acid | C6H9NO2

(1R,2S)-1-amino-2-vinylcyclopropanecarboxylic acid

  • Molecular FormulaC6H9NO2
  • Average mass127.141 Da
  • Monoisotopic mass127.063332 Da
  • ChemSpider ID8436577
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(1R,2S)-1-amino-2-ethenylcyclopropanecarboxylic acid
(1R,2S)-1-Amino-2-vinylcyclopropancarbonsäure [German] [ACD/IUPAC Name]
(1R,2S)-1-amino-2-vinylcyclopropanecarboxylic acid [ACD/IUPAC Name]
Acide (1R,2S)-1-amino-2-vinylcyclopropanecarboxylique [French] [ACD/IUPAC Name]
(1R,2S)-1-amino-2-ethenyl -cyclopropanecarboxylic acid
(1R,2S)-1-amino-2-ethenyl-cyclopropane-carboxylic acid
(1R,2S)-1-AMINO-2-ETHENYL-CYCLOPROPANECARBOXYLIC ACID
(1R,2S)-1-amino-2-vinylcyclopropane-1-carboxylic acid
(1R,2S)-1-Amino-2-vinylcyclopropanecarboxylicacid
[159700-58-0]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-28914]
    • Safety:

      20/21/22 Novochemy [NC-28914]
      20/21/36/37/39 Novochemy [NC-28914]
      GHS07; GHS09 Novochemy [NC-28914]
      H304; H332 Novochemy [NC-28914]
      P332+P313; P305+P351+P338 Novochemy [NC-28914]
      R22 Novochemy [NC-28914]
      Warning Novochemy [NC-28914]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 234.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 52.0±6.0 kJ/mol
Flash Point: 95.9±27.3 °C
Index of Refraction: 1.662
Molar Refractivity: 34.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.45
ACD/LogD (pH 5.5): -2.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 13.6±0.5 10-24cm3
Surface Tension: 79.8±3.0 dyne/cm
Molar Volume: 92.3±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) =  -1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.87E-009  (Modified Grain method)
    Subcooled liquid VP: 3.85E-006 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):  3.218e+004
       log Kow used: -1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23546 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 :   1.15E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.012E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.88  (KowWin est)
  Log Kaw used:  -7.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.448
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7296
   Biowin2 (Non-Linear Model)     :   0.7744
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0951  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9397  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6667
   Biowin6 (MITI Non-Linear Model):   0.5737
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5648
 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):  0.000513 Pa (3.85E-006 mm Hg)
  Log Koa (Koawin est  ): 5.448
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00584 
       Octanol/air (Koa) model:  6.89E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.174 
       Mackay model           :  0.319 
       Octanol/air (Koa) model:  5.51E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.9070 E-12 cm3/molecule-sec
      Half-Life =     0.223 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.679 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.246 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.719
      Log Koc:  0.235 

 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: -1.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.741E+005  hours   (2.392E+004 days)
    Half-Life from Model Lake : 6.263E+006  hours   (2.609E+005 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       0.0378          4.34         1000       
   Water     39.6            360          1000       
   Soil      60.3            720          1000       
   Sediment  0.0723          3.24e+003    0          
     Persistence Time: 555 hr




                    

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