ChemSpider 2D Image | 2-Diazopropane | C3H6N2

2-Diazopropane

  • Molecular FormulaC3H6N2
  • Average mass70.093 Da
  • Monoisotopic mass70.053101 Da
  • ChemSpider ID121337

More details:

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

2-Diazopropan [German] [ACD/IUPAC Name]
2-Diazopropane [ACD/IUPAC Name]
2-Diazopropane [French] [ACD/IUPAC Name]
Propane, 2-diazo- [ACD/Index Name]
2684-60-8 [RN]
2-DIAZOPROPANE|2-DIAZOPROPANE
MFCD13184315
Propane, 2-diazo-(6CI,7CI,8CI,9CI)

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.30
ACD/LogD (pH 5.5): -0.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 21.54
ACD/LogD (pH 7.4): -0.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.54
Polar Surface Area: 0 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.76E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000307 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1386.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.518E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.05  (KowWin est)
  Log Kaw used:  -6.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.885
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7137
   Biowin2 (Non-Linear Model)     :   0.8807
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0420  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7452  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4922
   Biowin6 (MITI Non-Linear Model):   0.6829
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2392
 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):  0.0409 Pa (0.000307 mm Hg)
  Log Koa (Koawin est  ): 2.885
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.33E-005 
       Octanol/air (Koa) model:  1.88E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00264 
       Mackay model           :  0.00583 
       Octanol/air (Koa) model:  1.51E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3346 E-12 cm3/molecule-sec
      Half-Life =    31.970 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00423 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.352
      Log Koc:  0.803 

 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: -4.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.738E+005  hours   (7243 days)
    Half-Life from Model Lake : 1.896E+006  hours   (7.902E+004 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       0.0669          767          1000       
   Water     39.1            360          1000       
   Soil      60.8            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 576 hr

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