ChemSpider 2D Image | MFCD00183695 | C22H15NO

MFCD00183695

  • Molecular FormulaC22H15NO
  • Average mass309.361 Da
  • Monoisotopic mass309.115356 Da
  • ChemSpider ID3631445

More details:

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

5H-Dibenzo[a,d]cycloheptene, 5-isocyanato-5-phenyl- [ACD/Index Name]
5-ISOCYANATO-5-PHENYL-5H-DIBENZO(A,D)CYCLOHEPTENE
5-Isocyanato-5-phenyl-5H-dibenzo[a,d][7]annulen [German] [ACD/IUPAC Name]
5-Isocyanato-5-phenyl-5H-dibenzo[a,d][7]annulene [ACD/IUPAC Name]
5-Isocyanato-5-phényl-5H-dibenzo[a,d][7]annulène [French] [ACD/IUPAC Name]
MFCD00183695

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

Density: 1.1±0.1 g/cm3
Boiling Point: 449.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.9±3.0 kJ/mol
Flash Point: 167.3±31.3 °C
Index of Refraction: 1.619
Molar Refractivity: 98.2±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.40
ACD/LogD (pH 5.5): 5.95
ACD/BCF (pH 5.5): 19682.61
ACD/KOC (pH 5.5): 41237.34
ACD/LogD (pH 7.4): 5.95
ACD/BCF (pH 7.4): 19682.61
ACD/KOC (pH 7.4): 41237.34
Polar Surface Area: 29 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 44.9±7.0 dyne/cm
Molar Volume: 280.0±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) =  6.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.26E-008  (Modified Grain method)
    Subcooled liquid VP: 1.41E-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):  0.002075
       log Kow used: 6.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0023289 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.08E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.357E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.57  (KowWin est)
  Log Kaw used:  -5.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.253
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5444
   Biowin2 (Non-Linear Model)     :   0.2127
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3254  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2528  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0214
   Biowin6 (MITI Non-Linear Model):   0.0123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6676
 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):  0.000188 Pa (1.41E-006 mm Hg)
  Log Koa (Koawin est  ): 12.253
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.016 
       Octanol/air (Koa) model:  0.44 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.366 
       Mackay model           :  0.561 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.7731 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.866 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.463 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.496E+006
      Log Koc:  6.929 

 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 = 4.356 (BCF = 2.268e+004)
       log Kow used: 6.57 (estimated)

 Volatilization from Water:
    Henry LC:  5.08E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.027E+004  hours   (844.7 days)
    Half-Life from Model Lake : 2.213E+005  hours   (9221 days)

 Removal In Wastewater Treatment:
    Total removal:              93.52  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.75  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       0.0131          0.845        1000       
   Water     2.54            900          1000       
   Soil      31              1.8e+003     1000       
   Sediment  66.5            8.1e+003     0          
     Persistence Time: 2.91e+003 hr

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