ChemSpider 2D Image | 1-Amino-1-carboxycyclopropane | C4H7NO2

1-Amino-1-carboxycyclopropane

  • Molecular FormulaC4H7NO2
  • Average mass101.104 Da
  • Monoisotopic mass101.047676 Da
  • ChemSpider ID520

More details:






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

1-Amino-1-carboxycyclopropane
1-Amino-1-cyclopropanecarboxylic acid
1-Aminocyclopropancarbonsäure [German] [ACD/IUPAC Name]
1-aminocyclopropane-1-carboxylate
1-Aminocyclopropane-1-carboxylic acid
1-Aminocyclopropanecarboxylic acid [ACD/IUPAC Name]
1-Aminocycropropane-1-carboxylic acid
Acide 1-aminocyclopropanecarboxylique [French] [ACD/IUPAC Name]
Cyclopropanecarboxylic acid, 1-amino- [ACD/Index Name]
1-Aminocyclopropane-1-1-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3903_SIGMA [DBID]
BRN 2076413 [DBID]
C01234 [DBID]
CB 1703 [DBID]
CHEBI:18053 [DBID]
CPD-68 [DBID]
DivK1c_006806 [DBID]
KBio1_001750 [DBID]
KBio2_001750 [DBID]
KBio2_004318 [DBID]
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 228.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 51.3±6.0 kJ/mol
Flash Point: 92.2±22.6 °C
Index of Refraction: 1.568
Molar Refractivity: 23.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.18
ACD/LogD (pH 5.5): -3.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 9.3±0.5 10-24cm3
Surface Tension: 72.7±3.0 dyne/cm
Molar Volume: 71.5±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) =  -2.65
    Log Kow (Exper. database match) =  -2.78
       Exper. Ref:  Tsai,RS et al. (1991)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-008  (Modified Grain method)
    Subcooled liquid VP: 1.12E-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):  2.338e+005
       log Kow used: -2.78 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0586e+005 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 :   8.74E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.885E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.78  (exp database)
  Log Kaw used:  -7.447  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.667
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7420
   Biowin2 (Non-Linear Model)     :   0.8324
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1527  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9773  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7329
   Biowin6 (MITI Non-Linear Model):   0.7907
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6259
 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):  0.00149 Pa (1.12E-005 mm Hg)
  Log Koa (Koawin est  ): 4.667
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00201 
       Octanol/air (Koa) model:  1.14E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0677 
       Mackay model           :  0.138 
       Octanol/air (Koa) model:  9.12E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.5765 E-12 cm3/molecule-sec
      Half-Life =     0.496 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.949 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.103 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -2.78 (expkow database)

 Volatilization from Water:
    Henry LC:  8.74E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.736E+005  hours   (2.807E+004 days)
    Half-Life from Model Lake : 7.348E+006  hours   (3.062E+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       0.0237          11.9         1000       
   Water     39.1            360          1000       
   Soil      60.8            720          1000       
   Sediment  0.0716          3.24e+003    0          
     Persistence Time: 573 hr




                    

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