ChemSpider 2D Image | (5-Bromo-2-chlorophenyl)(3,4-dihydro-2(1H)-isoquinolinyl)methanone | C16H13BrClNO

(5-Bromo-2-chlorophenyl)(3,4-dihydro-2(1H)-isoquinolinyl)methanone

  • Molecular FormulaC16H13BrClNO
  • Average mass350.638 Da
  • Monoisotopic mass348.986908 Da
  • ChemSpider ID1646137

More details:

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

(5-Brom-2-chlorphenyl)(3,4-dihydro-2(1H)-isochinolinyl)methanon [German] [ACD/IUPAC Name]
(5-Bromo-2-chlorophényl)(3,4-dihydro-2(1H)-isoquinoléinyl)méthanone [French] [ACD/IUPAC Name]
(5-Bromo-2-chlorophenyl)(3,4-dihydro-2(1H)-isoquinolinyl)methanone [ACD/IUPAC Name]
Methanone, (5-bromo-2-chlorophenyl)(3,4-dihydro-2(1H)-isoquinolinyl)- [ACD/Index Name]
(5-bromo-2-chlorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
(5-Bromo-2-chloro-phenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)-methanone
(5-bromo-2-chlorophenyl)(3,4-dihydroisoquinolin-2(1H)-yl)methanone
2-(5-bromo-2-chlorobenzoyl)-1,2,3,4-tetrahydroisoquinoline
2-[(5-bromo-2-chlorophenyl)carbonyl]-1,2,3,4-tetrahydroisoquinoline
701254-81-1 [RN]

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

ZINC02850312 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 495.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.3±3.0 kJ/mol
    Flash Point: 253.3±28.7 °C
    Index of Refraction: 1.644
    Molar Refractivity: 84.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.34
    ACD/LogD (pH 5.5): 4.66
    ACD/BCF (pH 5.5): 2055.73
    ACD/KOC (pH 5.5): 8184.97
    ACD/LogD (pH 7.4): 4.66
    ACD/BCF (pH 7.4): 2055.73
    ACD/KOC (pH 7.4): 8184.97
    Polar Surface Area: 20 Å2
    Polarizability: 33.4±0.5 10-24cm3
    Surface Tension: 52.6±3.0 dyne/cm
    Molar Volume: 232.5±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.39E-008  (Modified Grain method)
    Subcooled liquid VP: 1.77E-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):  1.061
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.73538 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.344E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -8.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.705
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5527
   Biowin2 (Non-Linear Model)     :   0.0835
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9526  (months      )
   Biowin4 (Primary Survey Model) :   3.1599  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0656
   Biowin6 (MITI Non-Linear Model):   0.0100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0512
 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):  0.000236 Pa (1.77E-006 mm Hg)
  Log Koa (Koawin est  ): 12.705
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0127 
       Octanol/air (Koa) model:  1.24 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.315 
       Mackay model           :  0.504 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.9496 E-12 cm3/molecule-sec
      Half-Life =     0.346 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.147 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.409 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.018E+004
      Log Koc:  4.305 

 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 = 2.692 (BCF = 492.4)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.841E+006  hours   (3.684E+005 days)
    Half-Life from Model Lake : 9.645E+007  hours   (4.019E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       0.000879        8.29         1000       
   Water     7.88            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  6.31            1.3e+004     0          
     Persistence Time: 3.04e+003 hr

    Click to predict properties on the Chemicalize site


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