ChemSpider 2D Image | 1,4-Diamino-2-butene | C4H10N2

1,4-Diamino-2-butene

  • Molecular FormulaC4H10N2
  • Average mass86.136 Da
  • Monoisotopic mass86.084396 Da
  • ChemSpider ID4907662
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-Buten-1,4-diamin [German] [ACD/IUPAC Name]
(2E)-2-Butene-1,4-diamine [ACD/IUPAC Name]
(2E)-2-Butène-1,4-diamine [French] [ACD/IUPAC Name]
(E)-2-Butene-1,4-diamine
1,4-Diamino-2-butene
2-Butene-1,4-diamine [ACD/Index Name] [ACD/IUPAC Name]
2-Butene-1,4-diamine, (2E)- [ACD/Index Name]
2-Butene-1,4-diamine, (E)-
(2E)-but-2-ene-1,4-diamine
(E)-But-2-ene-1,4-diamine
More...

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

Density: 0.9±0.1 g/cm3
Boiling Point: 167.5±20.0 °C at 760 mmHg
Vapour Pressure: 1.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.4±3.0 kJ/mol
Flash Point: 62.0±21.3 °C
Index of Refraction: 1.492
Molar Refractivity: 27.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.96
ACD/LogD (pH 5.5): -5.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 52 Å2
Polarizability: 11.0±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 95.5±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) =  -0.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  156.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  0.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3  (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: -0.85 (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 :   1.60E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.400E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.85  (KowWin est)
  Log Kaw used:  -7.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.334
      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)    :   0.6337
   Biowin6 (MITI Non-Linear Model):   0.5953
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0956
 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):  365 Pa (2.74 mm Hg)
  Log Koa (Koawin est  ): 6.334
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.21E-009 
       Octanol/air (Koa) model:  5.3E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.97E-007 
       Mackay model           :  6.57E-007 
       Octanol/air (Koa) model:  4.24E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.7724 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 123.3724 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.109 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.040 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 4.77E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  84.08
      Log Koc:  1.925 

 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: -0.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.396E+005  hours   (1.415E+004 days)
    Half-Life from Model Lake : 3.705E+006  hours   (1.544E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.03            1.08         1000       
   Water     40.6            360          1000       
   Soil      59.3            720          1000       
   Sediment  0.0744          3.24e+003    0          
     Persistence Time: 512 hr




                    

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