ChemSpider 2D Image | oxabetrinil | C12H12N2O3

oxabetrinil

  • Molecular FormulaC12H12N2O3
  • Average mass232.235 Da
  • Monoisotopic mass232.084793 Da
  • ChemSpider ID7850531
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z)-[(1,3-Dioxolan-2-ylmethoxy)imino](phenyl)acetonitril [ACD/IUPAC Name]
(2Z)-[(1,3-Dioxolan-2-ylmethoxy)imino](phenyl)acetonitril [German] [ACD/IUPAC Name]
(2Z)-[(1,3-Dioxolan-2-ylmethoxy)imino](phenyl)acetonitrile [ACD/IUPAC Name]
(2Z)-[(1,3-Dioxolan-2-ylméthoxy)imino](phényl)acétonitrile [ACD/IUPAC Name]
(2Z)-[(1,3-Dioxolan-2-ylméthoxy)imino](phényl)acétonitrile [French] [ACD/IUPAC Name]
(2Z)-[(1,3-Dioxolan-2-ylmethoxy)imino](phenyl)ethanenitrile
(2Z)-1,3-Dioxolan-2-ylmethoxyimino(phenyl)acetonitrile
(Z)-N-(1,3-dioxolan-2-ylmethoxy)benzenecarboximidoyl cyanide
(Z)-N-(1,3-Dioxolan-2-ylmethoxy)iminobenzacetonitrile
(αZ)-[(1,3-Dioxolan-2-ylmethoxy)imino]benzeneacetonitrile
More...

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

CGA 92194 [DBID]
ZINC01401619 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      2025 (estimated with error: 89) NIST Spectra mainlib_373120
    • Retention Index (Linear):

      1921 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; End T: 270 C; CAS no: 74782233; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pu, Q.-L., Retention Data. NIST Mass Spectrometry Data Center., 2010.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 349.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.4±3.0 kJ/mol
Flash Point: 165.4±27.3 °C
Index of Refraction: 1.566
Molar Refractivity: 61.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.51
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 24.61
ACD/KOC (pH 5.5): 344.65
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 24.61
ACD/KOC (pH 7.4): 344.65
Polar Surface Area: 64 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 45.4±7.0 dyne/cm
Molar Volume: 189.8±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) =  2.78
    Log Kow (Exper. database match) =  2.76
       Exper. Ref:  Tomlin,C (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-005  (Modified Grain method)
    MP  (exp database):  77.7 deg C
    VP  (exp database):  3.98E-06 mm Hg at 20 deg C
    Subcooled liquid VP: 1.32E-005 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  130.1
       log Kow used: 2.76 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  20 mg/L (20 deg C)
        Exper. Ref:  SHIU,WY ET AL. (1990)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  376.13 mg/L
    Wat Sol (Exper. database match) =  20.00
       Exper. Ref:  SHIU,WY ET AL. (1990)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-007  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 6.08E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.097E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (exp database)
  Log Kaw used:  -5.605  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  8.365
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3774
   Biowin2 (Non-Linear Model)     :   0.3307
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6082  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4329  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2382
   Biowin6 (MITI Non-Linear Model):   0.0581
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1120
 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):  0.00176 Pa (1.32E-005 mm Hg)
  Log Koa (Koawin est  ): 8.365
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0017 
       Octanol/air (Koa) model:  5.69E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.058 
       Mackay model           :  0.12 
       Octanol/air (Koa) model:  0.00453 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.0620 E-12 cm3/molecule-sec
      Half-Life =     0.561 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.733 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.089 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  68.87
      Log Koc:  1.838 

 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 = 1.425 (BCF = 26.62)
       log Kow used: 2.76 (expkow database)

 Volatilization from Water:
    Henry LC:  6.08E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.468E+004  hours   (611.5 days)
    Half-Life from Model Lake : 1.602E+005  hours   (6676 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       0.253           13.5         1000       
   Water     17.2            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  0.234           8.1e+003     0          
     Persistence Time: 1.29e+003 hr




                    

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