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ChemSpider 2D Image | N,N'-Dimethyl-2-butene-1,4-diamine | C6H14N2


  • Molecular FormulaC6H14N2
  • Average mass114.189 Da
  • Monoisotopic mass114.115700 Da
  • ChemSpider ID89453

More details:

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

2-Butene-1,4-diamine, N1,N4-dimethyl- [ACD/Index Name]
N,N'-Dimethyl-2-buten-1,4-diamin [German] [ACD/IUPAC Name]
N,N'-Dimethyl-2-butene-1,4-diamine [ACD/IUPAC Name]
N,N'-Diméthyl-2-butène-1,4-diamine [French] [ACD/IUPAC Name]
111-72-8 [RN]
2-Butene-1,4-diamine, N, N'-dimethyl-
2-Butene-1,4-diamine, N,N'-dimethyl-

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

NSC166329 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 164.2±28.0 °C at 760 mmHg
Vapour Pressure: 2.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.1±3.0 kJ/mol
Flash Point: 45.8±15.8 °C
Index of Refraction: 1.447
Molar Refractivity: 37.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.47
ACD/LogD (pH 5.5): -4.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 24 Å2
Polarizability: 14.7±0.5 10-24cm3
Surface Tension: 26.2±3.0 dyne/cm
Molar Volume: 138.8±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) =  0.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  165.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -16.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.151e+005
       log Kow used: 0.08 (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 :   7.73E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.169E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.08  (KowWin est)
  Log Kaw used:  -6.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.580
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0008
   Biowin2 (Non-Linear Model)     :   0.9736
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9957  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7695  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5510
   Biowin6 (MITI Non-Linear Model):   0.4049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9365
 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):  233 Pa (1.75 mm Hg)
  Log Koa (Koawin est  ): 6.580
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E-008 
       Octanol/air (Koa) model:  9.33E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.64E-007 
       Mackay model           :  1.03E-006 
       Octanol/air (Koa) model:  7.47E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.3020 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 209.9020 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.634 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.611 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): 7.46E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  161.4
      Log Koc:  2.208 

 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: 0.08 (estimated)

 Volatilization from Water:
    Henry LC:  7.73E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.094E+004  hours   (3372 days)
    Half-Life from Model Lake : 8.831E+005  hours   (3.679E+004 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       0.068           0.793        1000       
   Water     43.7            360          1000       
   Soil      56.1            720          1000       
   Sediment  0.0809          3.24e+003    0          
     Persistence Time: 413 hr


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