ChemSpider 2D Image | 5-(4-Bromophenyl)-1,2,3,4-tetrahydrobenzo[a]phenanthridine | C23H18BrN

5-(4-Bromophenyl)-1,2,3,4-tetrahydrobenzo[a]phenanthridine

  • Molecular FormulaC23H18BrN
  • Average mass388.300 Da
  • Monoisotopic mass387.062256 Da
  • ChemSpider ID1698806

More details:

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

5-(4-Bromophenyl)-1,2,3,4-tetrahydrobenzo[a]phenanthridine [ACD/IUPAC Name]
5-(4-Bromophényl)-1,2,3,4-tétrahydrobenzo[a]phénanthridine [French] [ACD/IUPAC Name]
5-(4-Bromphenyl)-1,2,3,4-tetrahydrobenzo[a]phenanthridin [German] [ACD/IUPAC Name]
Benzo[a]phenanthridine, 5-(4-bromophenyl)-1,2,3,4-tetrahydro- [ACD/Index Name]

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

ZINC02963180 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 572.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 299.9±30.1 °C
Index of Refraction: 1.710
Molar Refractivity: 109.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 7.72
ACD/LogD (pH 5.5): 6.83
ACD/BCF (pH 5.5): 73563.77
ACD/KOC (pH 5.5): 81785.77
ACD/LogD (pH 7.4): 7.22
ACD/BCF (pH 7.4): 179583.63
ACD/KOC (pH 7.4): 199655.17
Polar Surface Area: 13 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 54.7±3.0 dyne/cm
Molar Volume: 279.2±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) =  7.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.22E-011  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  4.678e-005
       log Kow used: 7.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0045314 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-009  atm-m3/mole
   Group Method:   1.12E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.007E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.94  (KowWin est)
  Log Kaw used:  -7.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5617
   Biowin2 (Non-Linear Model)     :   0.0461
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0554  (months      )
   Biowin4 (Primary Survey Model) :   2.9969  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2661
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6018
 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):  1.48E-006 Pa (1.11E-008 mm Hg)
  Log Koa (Koawin est  ): 15.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03 
       Octanol/air (Koa) model:  268 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.5516 E-12 cm3/molecule-sec
      Half-Life =     0.350 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.201 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.475E+007
      Log Koc:  7.169 

 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 = 3.526 (BCF = 3360)
       log Kow used: 7.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.03E+006  hours   (4.292E+004 days)
    Half-Life from Model Lake : 1.124E+007  hours   (4.682E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.0454          8.4          1000       
   Water     1.31            1.44e+003    1000       
   Soil      34.9            2.88e+003    1000       
   Sediment  63.8            1.3e+004     0          
     Persistence Time: 5.2e+003 hr

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