ChemSpider 2D Image | ASISCHEM R43848 | C18H14N2O

ASISCHEM R43848

  • Molecular FormulaC18H14N2O
  • Average mass274.317 Da
  • Monoisotopic mass274.110626 Da
  • ChemSpider ID629666

More details:

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

2-[(3-Formyl-2-methyl-1H-indol-1-yl)methyl]benzonitril [German] [ACD/IUPAC Name]
2-[(3-Formyl-2-methyl-1H-indol-1-yl)methyl]benzonitrile [ACD/IUPAC Name]
2-[(3-Formyl-2-méthyl-1H-indol-1-yl)méthyl]benzonitrile [French] [ACD/IUPAC Name]
329061-80-5 [RN]
ASISCHEM R43848
Benzonitrile, 2-[(3-formyl-2-methyl-1H-indol-1-yl)methyl]- [ACD/Index Name]
2-(3-Formyl-2-methyl-indol-1-ylmethyl)-benzonitrile
2-[(3-FORMYL-2-METHYL-1H-INDOL-1-YL)METHYL]-BENZONITRILE
2-[(3-FORMYL-2-METHYLINDOL-1-YL)METHYL]BENZONITRILE
2-[(3-formyl-2-methylindolyl)methyl]benzenecarbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00123537 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 507.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.8±3.0 kJ/mol
    Flash Point: 260.7±28.7 °C
    Index of Refraction: 1.618
    Molar Refractivity: 84.4±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.57
    ACD/LogD (pH 5.5): 4.23
    ACD/BCF (pH 5.5): 964.72
    ACD/KOC (pH 5.5): 4762.50
    ACD/LogD (pH 7.4): 4.23
    ACD/BCF (pH 7.4): 964.72
    ACD/KOC (pH 7.4): 4762.50
    Polar Surface Area: 46 Å2
    Polarizability: 33.5±0.5 10-24cm3
    Surface Tension: 45.2±7.0 dyne/cm
    Molar Volume: 240.8±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-008  (Modified Grain method)
    Subcooled liquid VP: 7.22E-007 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):  2.835
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.57256 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.05E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.381E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -8.781  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2632
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4580  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5149  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4306
   Biowin6 (MITI Non-Linear Model):   0.2188
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1839
 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):  9.63E-005 Pa (7.22E-007 mm Hg)
  Log Koa (Koawin est  ): 12.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0312 
       Octanol/air (Koa) model:  1.95 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.53 
       Mackay model           :  0.714 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.3963 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.977 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.622 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.43E+004
      Log Koc:  4.155 

 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 = 2.473 (BCF = 297.5)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  4.05E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.394E+007  hours   (9.976E+005 days)
    Half-Life from Model Lake : 2.612E+008  hours   (1.088E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       0.000714        1.95         1000       
   Water     10.8            900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  3.38            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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