ChemSpider 2D Image | 9-(4-Chlorophenyl)-9,10-dihydrophenanthrene | C20H15Cl

9-(4-Chlorophenyl)-9,10-dihydrophenanthrene

  • Molecular FormulaC20H15Cl
  • Average mass290.786 Da
  • Monoisotopic mass290.086243 Da
  • ChemSpider ID2688129

More details:

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

9-(4-Chlorophenyl)-9,10-dihydrophenanthrene [ACD/IUPAC Name]
9-(4-Chlorophényl)-9,10-dihydrophénanthrène [French] [ACD/IUPAC Name]
9-(4-Chlorphenyl)-9,10-dihydrophenanthren [German] [ACD/IUPAC Name]
Phenanthrene, 9-(4-chlorophenyl)-9,10-dihydro- [ACD/Index Name]
(9S)-9-(4-Chlorophenyl)-9,10-dihydrophenanthrene [ACD/IUPAC Name]
37842-72-1 [RN]
AC1MQ3PC
AGN-PC-0K8Q23
MCULE-9374218613
MolPort-002-798-852

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

AB-131/42301026 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 411.2±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.8±3.0 kJ/mol
    Flash Point: 185.3±12.7 °C
    Index of Refraction: 1.644
    Molar Refractivity: 87.7±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 7.04
    ACD/LogD (pH 5.5): 6.50
    ACD/BCF (pH 5.5): 51308.22
    ACD/KOC (pH 5.5): 81871.66
    ACD/LogD (pH 7.4): 6.50
    ACD/BCF (pH 7.4): 51308.22
    ACD/KOC (pH 7.4): 81871.66
    Polar Surface Area: 0 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 47.6±3.0 dyne/cm
    Molar Volume: 242.2±3.0 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) =  6.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-007  (Modified Grain method)
    Subcooled liquid VP: 4.31E-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):  0.003018
       log Kow used: 6.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0012461 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.106E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.50  (KowWin est)
  Log Kaw used:  -3.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.765
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5360
   Biowin2 (Non-Linear Model)     :   0.1211
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2003  (months      )
   Biowin4 (Primary Survey Model) :   3.1258  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1136
   Biowin6 (MITI Non-Linear Model):   0.0109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9145
 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):  0.000575 Pa (4.31E-006 mm Hg)
  Log Koa (Koawin est  ): 9.765
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00522 
       Octanol/air (Koa) model:  0.00143 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.159 
       Mackay model           :  0.295 
       Octanol/air (Koa) model:  0.103 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.3887 E-12 cm3/molecule-sec
      Half-Life =     0.799 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.587 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.227 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.301E+006
      Log Koc:  6.114 

 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 = 4.307 (BCF = 2.026e+004)
       log Kow used: 6.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      76.81  hours   (3.2 days)
    Half-Life from Model Lake :      980.9  hours   (40.87 days)

 Removal In Wastewater Treatment:
    Total removal:              93.44  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.65  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       0.144           19.2         1000       
   Water     1.91            1.44e+003    1000       
   Soil      34              2.88e+003    1000       
   Sediment  63.9            1.3e+004     0          
     Persistence Time: 4.47e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement