ChemSpider 2D Image | Butylmethyldiazene | C5H12N2

Butylmethyldiazene

  • Molecular FormulaC5H12N2
  • Average mass100.162 Da
  • Monoisotopic mass100.100044 Da
  • ChemSpider ID121865

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-1-Butyl-2-methyldiazen [German] [ACD/IUPAC Name]
(E)-1-Butyl-2-methyldiazene [ACD/IUPAC Name]
(E)-1-Butyl-2-méthyldiazène [French] [ACD/IUPAC Name]
Butylmethyldiazene
Diazene, 1-butyl-2-methyl-, (E)- [ACD/Index Name]
4426-46-4 [RN]
BUTYL(METHYL)DIAZENE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.8±0.1 g/cm3
Boiling Point: 97.6±9.0 °C at 760 mmHg
Vapour Pressure: 47.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.3±3.0 kJ/mol
Flash Point: 3.6±19.6 °C
Index of Refraction: 1.434
Molar Refractivity: 31.3±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 35.25
ACD/KOC (pH 5.5): 445.74
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 35.25
ACD/KOC (pH 7.4): 445.74
Polar Surface Area: 25 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 26.2±7.0 dyne/cm
Molar Volume: 120.2±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  90.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -93.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  56.5  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  88.02
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  538.55 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]:  8.460E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -1.652  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.802
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5665
   Biowin2 (Non-Linear Model)     :   0.0082
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9758  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9195  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5173
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4372
 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):  7.23E+003 Pa (54.2 mm Hg)
  Log Koa (Koawin est  ): 4.802
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.15E-010 
       Octanol/air (Koa) model:  1.56E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.5E-008 
       Mackay model           :  3.32E-008 
       Octanol/air (Koa) model:  1.24E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.0140 E-12 cm3/molecule-sec
      Half-Life =     2.665 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    31.976 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.41E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.78
      Log Koc:  1.411 

 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 = 1.726 (BCF = 53.24)
       log Kow used: 3.15 (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:              24.62  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     6.34  percent
    Total to Air:               18.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.15            64           1000       
   Water     18.8            360          1000       
   Soil      74.7            720          1000       
   Sediment  0.416           3.24e+003    0          
     Persistence Time: 392 hr

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