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ChemSpider 2D Image | 10,11-Dihydro-5H-dibenzo[a,d][7]annulene-5-carbonitrile | C16H13N

10,11-Dihydro-5H-dibenzo[a,d][7]annulene-5-carbonitrile

  • Molecular FormulaC16H13N
  • Average mass219.281 Da
  • Monoisotopic mass219.104797 Da
  • ChemSpider ID12287454

More details:

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

10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-carbonitril [German] [ACD/IUPAC Name]
10,11-Dihydro-5H-dibenzo[a,d][7]annulene-5-carbonitrile [ACD/IUPAC Name]
10,11-Dihydro-5H-dibenzo[a,d][7]annulène-5-carbonitrile [French] [ACD/IUPAC Name]
5H-Dibenzo[a,d]cycloheptene-5-carbonitrile, 10,11-dihydro- [ACD/Index Name]
5H-Dibenzo[a,d]cycloheptene-5-carbonitrile,10,11-dihydro-
[1729-63-1] [RN]
10,11-dihydro-5h-dibenzo(a,d)cycloheptene-5-carbonitrile
10,11-Dihydro-5H-dibenzo[A,D]cycloheptene-5-carbonitrile
1729-63-1 [RN]
220862-18-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 378.4±31.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.6±3.0 kJ/mol
    Flash Point: 142.7±17.6 °C
    Index of Refraction: 1.630
    Molar Refractivity: 67.8±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.69
    ACD/LogD (pH 5.5): 4.26
    ACD/BCF (pH 5.5): 1024.58
    ACD/KOC (pH 5.5): 4972.20
    ACD/LogD (pH 7.4): 4.26
    ACD/BCF (pH 7.4): 1024.58
    ACD/KOC (pH 7.4): 4972.20
    Polar Surface Area: 24 Å2
    Polarizability: 26.9±0.5 10-24cm3
    Surface Tension: 51.9±5.0 dyne/cm
    Molar Volume: 190.7±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.55E-006  (Modified Grain method)
    Subcooled liquid VP: 5.62E-005 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):  0.3953
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2891 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.781E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -5.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.539
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0595
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4825  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3291  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0760
   Biowin6 (MITI Non-Linear Model):   0.0694
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1378
 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):  0.00749 Pa (5.62E-005 mm Hg)
  Log Koa (Koawin est  ): 9.539
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0004 
       Octanol/air (Koa) model:  0.000849 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0143 
       Mackay model           :  0.031 
       Octanol/air (Koa) model:  0.0636 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.3271 E-12 cm3/molecule-sec
      Half-Life =     0.747 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.959 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0226 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.326E+004
      Log Koc:  4.367 

 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 = 2.518 (BCF = 329.4)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8104  hours   (337.7 days)
    Half-Life from Model Lake : 8.854E+004  hours   (3689 days)

 Removal In Wastewater Treatment:
    Total removal:              38.90  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       0.328           17.9         1000       
   Water     13.9            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  4.98            8.1e+003     0          
     Persistence Time: 1.39e+003 hr

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