ChemSpider 2D Image | MFCD00228080 | C15H13ClN2O2

MFCD00228080

  • Molecular FormulaC15H13ClN2O2
  • Average mass288.729 Da
  • Monoisotopic mass288.066559 Da
  • ChemSpider ID2112453

More details:

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

4H-Pyran-3-carbonitrile, 5-acetyl-2-amino-4-(2-chlorophenyl)-6-methyl- [ACD/Index Name]
5-Acetyl-2-amino-4-(2-chlorophenyl)-6-methyl-4H-pyran-3-carbonitrile [ACD/IUPAC Name]
5-Acetyl-2-amino-4-(2-chloro-phenyl)-6-methyl-4H-pyran-3-carbonitrile
5-Acétyl-2-amino-4-(2-chlorophényl)-6-méthyl-4H-pyrane-3-carbonitrile [French] [ACD/IUPAC Name]
5-Acetyl-2-amino-4-(2-chlorphenyl)-6-methyl-4H-pyran-3-carbonitril [German] [ACD/IUPAC Name]
MFCD00228080
332052-50-3 [RN]

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

BAS 00866760 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 510.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.1±3.0 kJ/mol
    Flash Point: 262.2±30.1 °C
    Index of Refraction: 1.612
    Molar Refractivity: 75.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.15
    ACD/LogD (pH 5.5): 2.35
    ACD/BCF (pH 5.5): 36.13
    ACD/KOC (pH 5.5): 453.41
    ACD/LogD (pH 7.4): 2.35
    ACD/BCF (pH 7.4): 36.19
    ACD/KOC (pH 7.4): 454.21
    Polar Surface Area: 76 Å2
    Polarizability: 29.9±0.5 10-24cm3
    Surface Tension: 56.1±5.0 dyne/cm
    Molar Volume: 217.3±5.0 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) =  1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.4E-008  (Modified Grain method)
    Subcooled liquid VP: 1.66E-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):  2953
       log Kow used: 1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21182 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.661E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (KowWin est)
  Log Kaw used:  -9.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.987
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6026
   Biowin2 (Non-Linear Model)     :   0.3411
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1906  (months      )
   Biowin4 (Primary Survey Model) :   3.1434  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1074
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6603
 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):  0.000221 Pa (1.66E-006 mm Hg)
  Log Koa (Koawin est  ): 10.987
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0136 
       Octanol/air (Koa) model:  0.0238 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.329 
       Mackay model           :  0.52 
       Octanol/air (Koa) model:  0.656 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.3886 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.955 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.020000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.374 Hrs
   Fraction sorbed to airborne particulates (phi): 0.424 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  199.3
      Log Koc:  2.299 

 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 = 0.587 (BCF = 3.863)
       log Kow used: 1.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.431E+007  hours   (3.513E+006 days)
    Half-Life from Model Lake : 9.198E+008  hours   (3.832E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       0.000164        0.799        1000       
   Water     30.8            1.44e+003    1000       
   Soil      69.1            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.6e+003 hr

    Click to predict properties on the Chemicalize site


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