ChemSpider 2D Image | (1R,2S)-1-Amino-2-methylcyclopentanecarboxylic acid | C7H13NO2

(1R,2S)-1-Amino-2-methylcyclopentanecarboxylic acid

  • Molecular FormulaC7H13NO2
  • Average mass143.184 Da
  • Monoisotopic mass143.094635 Da
  • ChemSpider ID10238069

  • 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-methylcyclopentancarbonsäure [German] [ACD/IUPAC Name]
(1R,2S)-1-Amino-2-methylcyclopentanecarboxylic acid [ACD/IUPAC Name]
Acide (1R,2S)-1-amino-2-méthylcyclopentanecarboxylique [French] [ACD/IUPAC Name]
Cyclopentanecarboxylic acid, 1-amino-2-methyl-, (1R,2S)- [ACD/Index Name]
(1R,2S)-1-Amino-2-methylcyclopentane-1-carboxylic acid
309757-05-9 [RN]
321157-21-5 [RN]
Cyclopentanecarboxylic acid, 1-amino-2-methyl-, (1R,2S)- (9CI)
cyclopentanecarboxylic acid, cis-(1R,2S)-1-amino-2-methyl-

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

Density: 1.1±0.1 g/cm3
Boiling Point: 258.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 54.6±6.0 kJ/mol
Flash Point: 110.2±22.6 °C
Index of Refraction: 1.500
Molar Refractivity: 37.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.44
ACD/LogD (pH 5.5): -2.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 14.8±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 127.0±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) =  -1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-009  (Modified Grain method)
    Subcooled liquid VP: 1.69E-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):  8064
       log Kow used: -1.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19234 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 :   2.04E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.715E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.25  (KowWin est)
  Log Kaw used:  -7.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.829
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7220
   Biowin2 (Non-Linear Model)     :   0.7321
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0597  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9166  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6403
   Biowin6 (MITI Non-Linear Model):   0.5599
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4658
 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):  0.000225 Pa (1.69E-006 mm Hg)
  Log Koa (Koawin est  ): 5.829
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0133 
       Octanol/air (Koa) model:  1.66E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.325 
       Mackay model           :  0.516 
       Octanol/air (Koa) model:  1.32E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.2788 E-12 cm3/molecule-sec
      Half-Life =     0.407 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.884 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.42 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -1.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.434E+005  hours   (1.431E+004 days)
    Half-Life from Model Lake : 3.747E+006  hours   (1.561E+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       0.0934          9.77         1000       
   Water     39.6            360          1000       
   Soil      60.2            720          1000       
   Sediment  0.0725          3.24e+003    0          
     Persistence Time: 551 hr

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