ChemSpider 2D Image | Cyclobutanamine | C4H9N

Cyclobutanamine

  • Molecular FormulaC4H9N
  • Average mass71.121 Da
  • Monoisotopic mass71.073502 Da
  • ChemSpider ID68166

More details:






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

Cyclobutanamin [German] [ACD/IUPAC Name]
Cyclobutanamine [ACD/Index Name] [ACD/IUPAC Name]
Cyclobutanamine [French] [ACD/Index Name] [ACD/IUPAC Name]
[2516-34-9]
1603787
1-amino cyclobutane
219-736-0 [EINECS]
228-540-4 [EINECS]
2516-34-1 [RN]
2516-34-6 [RN]
More...

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

225185_ALDRICH [DBID]
AIDS210738 [DBID]
AIDS-210738 [DBID]
MFCD00034953 [DBID]
NSC4598 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 81.4±8.0 °C at 760 mmHg
Vapour Pressure: 81.9±0.1 mmHg at 25°C
Enthalpy of Vaporization: 32.2±3.0 kJ/mol
Flash Point: -4.4±0.0 °C
Index of Refraction: 1.472
Molar Refractivity: 22.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.27
ACD/LogD (pH 5.5): -2.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 26 Å2
Polarizability: 8.7±0.5 10-24cm3
Surface Tension: 34.3±3.0 dyne/cm
Molar Volume: 78.5±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) =  0.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  94.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -49.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  80.2  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  82 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.838e+005
       log Kow used: 0.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.514e+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 :   7.82E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.955E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.65  (KowWin est)
  Log Kaw used:  -3.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.145
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8675
   Biowin2 (Non-Linear Model)     :   0.9572
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0664  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7884  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6055
   Biowin6 (MITI Non-Linear Model):   0.6831
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6928
 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):  1.03E+004 Pa (77.5 mm Hg)
  Log Koa (Koawin est  ): 4.145
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.9E-010 
       Octanol/air (Koa) model:  3.43E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.05E-008 
       Mackay model           :  2.32E-008 
       Octanol/air (Koa) model:  2.74E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.8298 E-12 cm3/molecule-sec
      Half-Life =     0.359 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.303 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.69E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.87
      Log Koc:  1.074 

 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: 0.65 (estimated)

 Volatilization from Water:
    Henry LC:  7.82E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:         64  hours   (2.667 days)
    Half-Life from Model Lake :      768.9  hours   (32.04 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.27            8.61         1000       
   Water     46.3            360          1000       
   Soil      52.3            720          1000       
   Sediment  0.0883          3.24e+003    0          
     Persistence Time: 332 hr




                    

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