ChemSpider 2D Image | trans-methyl-i-butyl-diazene | C5H12N2

trans-methyl-i-butyl-diazene

  • Molecular FormulaC5H12N2
  • Average mass100.162 Da
  • Monoisotopic mass100.100044 Da
  • ChemSpider ID458634
  • Double-bond stereo - Double-bond stereo


More details:






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

(E)-1-Isobutyl-2-methyldiazen [German] [ACD/IUPAC Name]
(E)-1-Isobutyl-2-methyldiazene [ACD/IUPAC Name]
(E)-1-Isobutyl-2-méthyldiazène [French] [ACD/IUPAC Name]
Diazene, 1-methyl-2-(2-methylpropyl)-, (E)- [ACD/Index Name]
trans-methyl-i-butyl-diazene

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

Density: 0.8±0.1 g/cm3
Boiling Point: 91.0±9.0 °C at 760 mmHg
Vapour Pressure: 62.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 31.7±3.0 kJ/mol
Flash Point: -0.4±19.6 °C
Index of Refraction: 1.435
Molar Refractivity: 31.1±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 30.62
ACD/KOC (pH 5.5): 402.98
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 30.62
ACD/KOC (pH 7.4): 402.98
Polar Surface Area: 25 Å2
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 24.1±7.0 dyne/cm
Molar Volume: 119.3±7.0 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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  75.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -105.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  105  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  101.7
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  902.54 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.45E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.361E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -1.652  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.732
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4580
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6775  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6504  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3683
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4575
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.36E+004 Pa (102 mm Hg)
  Log Koa (Koawin est  ): 4.732
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E-010 
       Octanol/air (Koa) model:  1.32E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.97E-009 
       Mackay model           :  1.76E-008 
       Octanol/air (Koa) model:  1.06E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.0056 E-12 cm3/molecule-sec
      Half-Life =     2.670 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.043 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.28E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.61
      Log Koc:  1.335 

 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 = 1.670 (BCF = 46.74)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  0.000545 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.096  hours
    Half-Life from Model Lake :      106.8  hours   (4.449 days)

 Removal In Wastewater Treatment:
    Total removal:              24.07  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     5.65  percent
    Total to Air:               18.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.19            64.1         1000       
   Water     14.4            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  0.392           8.1e+003     0          
     Persistence Time: 695 hr




                    

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