ChemSpider 2D Image | 1-Diazo-2-propanone | C3H4N2O

1-Diazo-2-propanone

  • Molecular FormulaC3H4N2O
  • Average mass84.077 Da
  • Monoisotopic mass84.032364 Da
  • ChemSpider ID10537906

More details:

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

1-(1λ5-Diazyn-1-ylidene)acetone [ACD/IUPAC Name]
1-Diazo-2-propanone
2684-62-0 [RN]
2-Propanone, 1-(nitriloazanylidene)- [ACD/Index Name]
Diazoaceton [German]
Acetone, diazo-
Acetyldiazomethane
DIAZOACETONE
MFCD22577275

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.475
Molar Refractivity: 22.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.55
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 54 Å2
Polarizability: 8.7±0.5 10-24cm3
Surface Tension: 39.1±7.0 dyne/cm
Molar Volume: 78.1±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) =  0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.79E-006  (Modified Grain method)
    Subcooled liquid VP: 7.33E-005 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):  2.376e+004
       log Kow used: 0.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4031e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.53E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.230E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.86  (KowWin est)
  Log Kaw used:  -1.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.592
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7143
   Biowin2 (Non-Linear Model)     :   0.7961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9909  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7042  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5202
   Biowin6 (MITI Non-Linear Model):   0.7515
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2389
 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):  0.00977 Pa (7.33E-005 mm Hg)
  Log Koa (Koawin est  ): 2.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000307 
       Octanol/air (Koa) model:  9.59E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.011 
       Mackay model           :  0.024 
       Octanol/air (Koa) model:  7.68E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.5570 E-12 cm3/molecule-sec
      Half-Life =     6.870 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    82.435 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0175 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.827
      Log Koc:  0.583 

 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: 0.86 (estimated)

 Volatilization from Water:
    Henry LC:  0.000453 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.121  hours
    Half-Life from Model Lake :        100  hours   (4.168 days)

 Removal In Wastewater Treatment:
    Total removal:              18.39  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.53  percent
    Total to Air:               16.79  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       26.7            165          1000       
   Water     44.8            360          1000       
   Soil      28.3            720          1000       
   Sediment  0.0877          3.24e+003    0          
     Persistence Time: 186 hr

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