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ChemSpider 2D Image | 3-Methylenecyclobutanamine | C5H9N

3-Methylenecyclobutanamine

  • Molecular FormulaC5H9N
  • Average mass83.132 Da
  • Monoisotopic mass83.073502 Da
  • ChemSpider ID9269732

More details:

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

100114-49-6 [RN]
3-Methylencyclobutanamin [German] [ACD/IUPAC Name]
3-Methylenecyclobutanamine [ACD/IUPAC Name]
3-Méthylènecyclobutanamine [French] [ACD/IUPAC Name]
Cyclobutanamine, 3-methylene- [ACD/Index Name]
[100114-49-6] [RN]
3-methylenecyclobutan-1-amine
3-methylenecyclobutylamine
3-methylidenecyclobutan-1-amine
Cyclobutanamine,3-methylene-
More...

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 98.2±29.0 °C at 760 mmHg
    Vapour Pressure: 40.4±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 33.8±3.0 kJ/mol
    Flash Point: 10.7±19.6 °C
    Index of Refraction: 1.486
    Molar Refractivity: 26.3±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.26
    ACD/LogD (pH 5.5): -2.48
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.46
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 26 Å2
    Polarizability: 10.4±0.5 10-24cm3
    Surface Tension: 29.7±5.0 dyne/cm
    Molar Volume: 91.6±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) =  1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  112.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -31.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  22.2  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.635e+005
       log Kow used: 1.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2616e+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 :   9.13E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.485E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.06  (KowWin est)
  Log Kaw used:  -3.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.488
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8618
   Biowin2 (Non-Linear Model)     :   0.9497
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0399  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7711  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5624
   Biowin6 (MITI Non-Linear Model):   0.5601
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6658
 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):  2.79E+003 Pa (20.9 mm Hg)
  Log Koa (Koawin est  ): 4.488
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E-009 
       Octanol/air (Koa) model:  7.55E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.89E-008 
       Mackay model           :  8.61E-008 
       Octanol/air (Koa) model:  6.04E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.6861 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.591 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): 6.25E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  95.86
      Log Koc:  1.982 

 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 = 0.116 (BCF = 1.306)
       log Kow used: 1.06 (estimated)

 Volatilization from Water:
    Henry LC:  9.13E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       59.4  hours   (2.475 days)
    Half-Life from Model Lake :      724.4  hours   (30.18 days)

 Removal In Wastewater Treatment:
    Total removal:               2.39  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.441           2.79         1000       
   Water     43.9            360          1000       
   Soil      55.5            720          1000       
   Sediment  0.0891          3.24e+003    0          
     Persistence Time: 338 hr

    Click to predict properties on the Chemicalize site


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