ChemSpider 2D Image | 1,2-Diphenyl-5,6-dihydrobenzo[f]isoquinoline | C25H19N

1,2-Diphenyl-5,6-dihydrobenzo[f]isoquinoline

  • Molecular FormulaC25H19N
  • Average mass333.425 Da
  • Monoisotopic mass333.151764 Da
  • ChemSpider ID9274816

More details:

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

1,2-Diphenyl-5,6-dihydrobenzo[f]isochinolin [German] [ACD/IUPAC Name]
1,2-Diphényl-5,6-dihydrobenzo[f]isoquinoléine [French] [ACD/IUPAC Name]
1,2-Diphenyl-5,6-dihydrobenzo[f]isoquinoline [ACD/IUPAC Name]
Benz[f]isoquinoline, 5,6-dihydro-1,2-diphenyl- [ACD/Index Name]
385416-58-0 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 495.7±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.4±3.0 kJ/mol
Flash Point: 217.8±18.4 °C
Index of Refraction: 1.650
Molar Refractivity: 105.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.93
ACD/LogD (pH 5.5): 6.61
ACD/BCF (pH 5.5): 61671.82
ACD/KOC (pH 5.5): 91556.56
ACD/LogD (pH 7.4): 6.64
ACD/BCF (pH 7.4): 66080.91
ACD/KOC (pH 7.4): 98102.20
Polar Surface Area: 13 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 289.9±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) =  7.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-010  (Modified Grain method)
    Subcooled liquid VP: 1.2E-008 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):  0.000545
       log Kow used: 7.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0047699 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-009  atm-m3/mole
   Group Method:   4.77E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.211E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.08  (KowWin est)
  Log Kaw used:  -7.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.348
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7998
   Biowin2 (Non-Linear Model)     :   0.8003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1425  (months      )
   Biowin4 (Primary Survey Model) :   3.2206  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3014
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2385
 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):  1.6E-006 Pa (1.2E-008 mm Hg)
  Log Koa (Koawin est  ): 14.348
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.87 
       Octanol/air (Koa) model:  54.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.0144 E-12 cm3/molecule-sec
      Half-Life =     0.763 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.159 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.178E+006
      Log Koc:  6.791 

 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 = 4.702 (BCF = 5.037e+004)
       log Kow used: 7.08 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.241E+006  hours   (9.339E+004 days)
    Half-Life from Model Lake : 2.445E+007  hours   (1.019E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.88  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.10  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       0.048           18.3         1000       
   Water     1.36            1.44e+003    1000       
   Soil      38.9            2.88e+003    1000       
   Sediment  59.7            1.3e+004     0          
     Persistence Time: 5.54e+003 hr

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