ChemSpider 2D Image | Diazoacetate | C2HN2O2

Diazoacetate

  • Molecular FormulaC2HN2O2
  • Average mass85.042 Da
  • Monoisotopic mass85.004349 Da
  • ChemSpider ID10606338
  • Charge - Charge


More details:






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

Acetic acid, 2-diazo-, ion(1-) [ACD/Index Name]
Diazoacetat [German] [ACD/IUPAC Name]
Diazoacetate [ACD/IUPAC Name]
Diazoacétate [French] [ACD/IUPAC Name]

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: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.68
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: 40 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) =  -6.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.54E-007  (Modified Grain method)
    Subcooled liquid VP: 9.67E-006 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: -6.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7686e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.055E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -6.44  (KowWin est)
  Log Kaw used:  -11.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.570
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7788
   Biowin2 (Non-Linear Model)     :   0.9180
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3714  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1077  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5744
   Biowin6 (MITI Non-Linear Model):   0.7862
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4193
 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):  0.00129 Pa (9.67E-006 mm Hg)
  Log Koa (Koawin est  ): 4.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00233 
       Octanol/air (Koa) model:  9.12E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0775 
       Mackay model           :  0.157 
       Octanol/air (Koa) model:  7.3E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9750 E-12 cm3/molecule-sec
      Half-Life =     5.416 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    64.988 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.117 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -6.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.286E+009  hours   (9.524E+007 days)
    Half-Life from Model Lake : 2.494E+010  hours   (1.039E+009 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       9.31e-006       130          1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr




                    

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