ChemSpider 2D Image | 2,3-Diphenyl-3,4-dihydro-1(2H)-isoquinolinone | C21H17NO

2,3-Diphenyl-3,4-dihydro-1(2H)-isoquinolinone

  • Molecular FormulaC21H17NO
  • Average mass299.366 Da
  • Monoisotopic mass299.131012 Da
  • ChemSpider ID372158

More details:

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

1(2H)-Isoquinolinone, 3,4-dihydro-2,3-diphenyl- [ACD/Index Name]
2,3-Diphenyl-3,4-dihydro-1(2H)-isochinolinon [German] [ACD/IUPAC Name]
2,3-Diphényl-3,4-dihydro-1(2H)-isoquinoléinone [French] [ACD/IUPAC Name]
2,3-Diphenyl-3,4-dihydro-1(2H)-isoquinolinone [ACD/IUPAC Name]
2,3-diphenyl-3,4-dihydroisoquinolin-1(2H)-one
2,3-diphenyl-2,3,4-trihydroisoquinolin-1-one
2,3-diphenyl-3,4-dihydroisoquinolin-1-one
21868-93-9 [RN]

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

NSC123360 [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: 472.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.6±3.0 kJ/mol
Flash Point: 221.9±19.9 °C
Index of Refraction: 1.641
Molar Refractivity: 91.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.39
ACD/LogD (pH 5.5): 4.77
ACD/BCF (pH 5.5): 2474.98
ACD/KOC (pH 5.5): 9347.90
ACD/LogD (pH 7.4): 4.77
ACD/BCF (pH 7.4): 2474.98
ACD/KOC (pH 7.4): 9347.91
Polar Surface Area: 20 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 252.2±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.1E-009  (Modified Grain method)
    Subcooled liquid VP: 2.18E-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):  1.471
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14855 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.83E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.098E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -7.396  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.996
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1260
   Biowin2 (Non-Linear Model)     :   0.9964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4526  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5625  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0023
   Biowin6 (MITI Non-Linear Model):   0.0319
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7202
 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):  2.91E-005 Pa (2.18E-007 mm Hg)
  Log Koa (Koawin est  ): 11.996
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.103 
       Octanol/air (Koa) model:  0.243 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.788 
       Mackay model           :  0.892 
       Octanol/air (Koa) model:  0.951 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.3914 E-12 cm3/molecule-sec
      Half-Life =     0.330 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.963 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.84 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.578E+004
      Log Koc:  4.554 

 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 = 2.839 (BCF = 690.2)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  9.83E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.031E+006  hours   (4.294E+004 days)
    Half-Life from Model Lake : 1.124E+007  hours   (4.684E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       0.0338          7.92         1000       
   Water     10.3            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  9.72            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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