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ChemSpider 2D Image | [(Isopropylideneamino)oxy](vinyloxy)methanone | C6H9NO3

[(Isopropylideneamino)oxy](vinyloxy)methanone

  • Molecular FormulaC6H9NO3
  • Average mass143.141 Da
  • Monoisotopic mass143.058243 Da
  • ChemSpider ID9280613

More details:






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

[(Isopropylidenamino)oxy](vinyloxy)methanon [German] [ACD/IUPAC Name]
[(Isopropylideneamino)oxy](vinyloxy)methanone [ACD/IUPAC Name]
[(Isopropylidèneamino)oxy](vinyloxy)méthanone [French] [ACD/IUPAC Name]
2-Propanone, O-[(ethenyloxy)carbonyl]oxime [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 160.1±23.0 °C at 760 mmHg
Vapour Pressure: 2.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.7±3.0 kJ/mol
Flash Point: 50.2±17.1 °C
Index of Refraction: 1.427
Molar Refractivity: 36.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.16
ACD/LogD (pH 5.5): 1.06
ACD/BCF (pH 5.5): 3.78
ACD/KOC (pH 5.5): 90.16
ACD/LogD (pH 7.4): 1.06
ACD/BCF (pH 7.4): 3.78
ACD/KOC (pH 7.4): 90.16
Polar Surface Area: 48 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 28.7±7.0 dyne/cm
Molar Volume: 141.3±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) =  1.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  189.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -85.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.622  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5801
       log Kow used: 1.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1294.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.019E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.34  (KowWin est)
  Log Kaw used:  -0.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.653
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6794
   Biowin2 (Non-Linear Model)     :   0.7263
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8828  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6412  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3057
   Biowin6 (MITI Non-Linear Model):   0.1851
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4564
 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):  75.5 Pa (0.566 mm Hg)
  Log Koa (Koawin est  ): 1.653
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.98E-008 
       Octanol/air (Koa) model:  1.1E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.44E-006 
       Mackay model           :  3.18E-006 
       Octanol/air (Koa) model:  8.83E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.6346 E-12 cm3/molecule-sec
      Half-Life =     0.402 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.819 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 2.31E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.06
      Log Koc:  1.903 

 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 = 0.333 (BCF = 2.155)
       log Kow used: 1.34 (estimated)

 Volatilization from Water:
    Henry LC:  0.0119 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.28  hours
    Half-Life from Model Lake :      114.3  hours   (4.762 days)

 Removal In Wastewater Treatment:
    Total removal:              82.36  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.57  percent
    Total to Air:               81.75  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       12.4            9.08         1000       
   Water     82              360          1000       
   Soil      5.44            720          1000       
   Sediment  0.181           3.24e+003    0          
     Persistence Time: 76 hr




                    

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