ChemSpider 2D Image | (1S,2R)-N,2-Dimethylcyclopropanamine | C5H11N

(1S,2R)-N,2-Dimethylcyclopropanamine

  • Molecular FormulaC5H11N
  • Average mass85.147 Da
  • Monoisotopic mass85.089149 Da
  • ChemSpider ID9854534

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1S,2R)-N,2-Dimethylcyclopropanamin [German] [ACD/IUPAC Name]
(1S,2R)-N,2-Dimethylcyclopropanamine [ACD/IUPAC Name]
(1S,2R)-N,2-Diméthylcyclopropanamine [French] [ACD/IUPAC Name]
Cyclopropanamine, N,2-dimethyl-, (1S,2R)- [ACD/Index Name]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 80.7±8.0 °C at 760 mmHg
Vapour Pressure: 84.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 32.1±3.0 kJ/mol
Flash Point: -23.7±15.8 °C
Index of Refraction: 1.442
Molar Refractivity: 26.8±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.43
ACD/LogD (pH 5.5): -2.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 12 Å2
Polarizability: 10.6±0.5 10-24cm3
Surface Tension: 24.5±5.0 dyne/cm
Molar Volume: 101.0±5.0 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) =  1.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  90.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -60.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  57.2  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.679e+005
       log Kow used: 1.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9261e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.817E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.04  (KowWin est)
  Log Kaw used:  -3.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8608
   Biowin2 (Non-Linear Model)     :   0.9483
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0354  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7682  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5375
   Biowin6 (MITI Non-Linear Model):   0.4500
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8131
 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):  7.31E+003 Pa (54.8 mm Hg)
  Log Koa (Koawin est  ): 4.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.11E-010 
       Octanol/air (Koa) model:  3.83E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.48E-008 
       Mackay model           :  3.28E-008 
       Octanol/air (Koa) model:  3.06E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.0650 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.973 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.38E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.44
      Log Koc:  1.189 

 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 = 0.102 (BCF = 1.264)
       log Kow used: 1.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      32.35  hours   (1.348 days)
    Half-Life from Model Lake :      430.3  hours   (17.93 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.95  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.677           3.95         1000       
   Water     44.2            360          1000       
   Soil      55              720          1000       
   Sediment  0.0893          3.24e+003    0          
     Persistence Time: 325 hr

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