ChemSpider 2D Image | 1,3-Cyclobutanediamine | C4H10N2

1,3-Cyclobutanediamine

  • Molecular FormulaC4H10N2
  • Average mass86.136 Da
  • Monoisotopic mass86.084396 Da
  • ChemSpider ID10759436

More details:

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

1,3-Cyclobutandiamin [German] [ACD/IUPAC Name]
1,3-Cyclobutanediamine [ACD/Index Name] [ACD/IUPAC Name]
1,3-Cyclobutanediamine [French] [ACD/Index Name] [ACD/IUPAC Name]
91301-66-5 [RN]
Cyclobutane-1,3-diamine
"CYCLOBUTANE-1,3-DIAMINE"
1,3-diaminocyclobutane
1350753-06-8 [RN]
Chemistry 10018
cis-cyclobutane-1,3-diamine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 155.5±8.0 °C at 760 mmHg
    Vapour Pressure: 3.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 39.2±3.0 kJ/mol
    Flash Point: 53.1±17.9 °C
    Index of Refraction: 1.505
    Molar Refractivity: 25.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 4
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -1.13
    ACD/LogD (pH 5.5): -5.14
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.23
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 52 Å2
    Polarizability: 10.1±0.5 10-24cm3
    Surface Tension: 42.5±3.0 dyne/cm
    Molar Volume: 86.1±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) =  -0.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  148.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.24  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.04E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.806E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.90  (KowWin est)
  Log Kaw used:  -7.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.583
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0142
   Biowin2 (Non-Linear Model)     :   0.9821
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0577  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8100  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5868
   Biowin6 (MITI Non-Linear Model):   0.4217
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0295
 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):  517 Pa (3.88 mm Hg)
  Log Koa (Koawin est  ): 6.583
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.8E-009 
       Octanol/air (Koa) model:  9.4E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.09E-007 
       Mackay model           :  4.64E-007 
       Octanol/air (Koa) model:  7.52E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.0769 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.210 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.37E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.896
      Log Koc:  0.462 

 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: -0.90 (estimated)

 Volatilization from Water:
    Henry LC:  8.04E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.759E+005  hours   (2.816E+004 days)
    Half-Life from Model Lake : 7.373E+006  hours   (3.072E+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       0.0183          4.42         1000       
   Water     39.2            360          1000       
   Soil      60.7            720          1000       
   Sediment  0.0718          3.24e+003    0          
     Persistence Time: 568 hr

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