ChemSpider 2D Image | 2,2-Dimethylcyclopropanamine | C5H11N

2,2-Dimethylcyclopropanamine

  • Molecular FormulaC5H11N
  • Average mass85.147 Da
  • Monoisotopic mass85.089149 Da
  • ChemSpider ID9084742

More details:






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

2,2-Dimethylcyclopropanamin [German] [ACD/IUPAC Name]
2,2-Dimethylcyclopropanamine [ACD/IUPAC Name]
2,2-Diméthylcyclopropanamine [French] [ACD/IUPAC Name]
Cyclopropanamine, 2,2-dimethyl- [ACD/Index Name]
(2,2-dimethylcyclopropyl)amine
[73434-10-3]
2,2-dimethyl cyclopropylamine
2,2-dimethylcyclopropan-1-amine
2,2-dimethylcyclopropan-1-amine hydrochloride
2,2-dimethylcyclopropylamine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 76.7±8.0 °C at 760 mmHg
Vapour Pressure: 99.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.8±3.0 kJ/mol
Flash Point: -26.6±9.7 °C
Index of Refraction: 1.451
Molar Refractivity: 26.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.74
ACD/LogD (pH 5.5): -2.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.07
Polar Surface Area: 26 Å2
Polarizability: 10.6±0.5 10-24cm3
Surface Tension: 30.4±3.0 dyne/cm
Molar Volume: 99.2±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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  96.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -31.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  44  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.72e+005
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1635e+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 :   1.04E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.866E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -3.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.401
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6769
   Biowin2 (Non-Linear Model)     :   0.7661
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8233  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6147  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5927
   Biowin6 (MITI Non-Linear Model):   0.5812
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4394
 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):  5.59E+003 Pa (41.9 mm Hg)
  Log Koa (Koawin est  ): 4.401
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.37E-010 
       Octanol/air (Koa) model:  6.18E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.94E-008 
       Mackay model           :  4.3E-008 
       Octanol/air (Koa) model:  4.94E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.9087 E-12 cm3/molecule-sec
      Half-Life =     0.488 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.858 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.12E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.81
      Log Koc:  1.199 

 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 = 0.092 (BCF = 1.237)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      52.89  hours   (2.204 days)
    Half-Life from Model Lake :      654.4  hours   (27.26 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.64            11.7         1000       
   Water     43.7            360          1000       
   Soil      54.5            720          1000       
   Sediment  0.0882          3.24e+003    0          
     Persistence Time: 340 hr




                    

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