ChemSpider 2D Image | (2-Chloro-4-nitrophenyl)(3,4-dihydro-2(1H)-isoquinolinyl)methanone | C16H13ClN2O3

(2-Chloro-4-nitrophenyl)(3,4-dihydro-2(1H)-isoquinolinyl)methanone

  • Molecular FormulaC16H13ClN2O3
  • Average mass316.739 Da
  • Monoisotopic mass316.061462 Da
  • ChemSpider ID676160

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

(2-Chlor-4-nitrophenyl)(3,4-dihydro-2(1H)-isochinolinyl)methanon [German] [ACD/IUPAC Name]
(2-Chloro-4-nitro-phenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)-methanone
(2-Chloro-4-nitrophényl)(3,4-dihydro-2(1H)-isoquinoléinyl)méthanone [French] [ACD/IUPAC Name]
(2-Chloro-4-nitrophenyl)(3,4-dihydro-2(1H)-isoquinolinyl)methanone [ACD/IUPAC Name]
Methanone, (2-chloro-4-nitrophenyl)(3,4-dihydro-2(1H)-isoquinolinyl)- [ACD/Index Name]
(2-chloro-4-nitrophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
(2-chloro-4-nitrophenyl)(3,4-dihydroisoquinolin-2(1H)-yl)methanone
2-(2-chloro-4-nitrobenzoyl)-1,2,3,4-tetrahydroisoquinoline
2-chloro-4-nitrophenyl 2-1,2,3,4-tetrahydroisoquinolyl ketone
313067-78-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00501035 [DBID]
ZINC00258597 [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: 526.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.1±3.0 kJ/mol
    Flash Point: 272.1±30.1 °C
    Index of Refraction: 1.649
    Molar Refractivity: 83.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.48
    ACD/LogD (pH 5.5): 3.84
    ACD/BCF (pH 5.5): 484.22
    ACD/KOC (pH 5.5): 2907.75
    ACD/LogD (pH 7.4): 3.84
    ACD/BCF (pH 7.4): 484.22
    ACD/KOC (pH 7.4): 2907.75
    Polar Surface Area: 66 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 59.0±3.0 dyne/cm
    Molar Volume: 228.1±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.87E-009  (Modified Grain method)
    Subcooled liquid VP: 4.26E-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):  5.678
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5739 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.777E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -10.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.629
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3741
   Biowin2 (Non-Linear Model)     :   0.0604
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9940  (months      )
   Biowin4 (Primary Survey Model) :   3.2539  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3191
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2653
 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):  5.68E-005 Pa (4.26E-007 mm Hg)
  Log Koa (Koawin est  ): 13.629
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0528 
       Octanol/air (Koa) model:  10.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.656 
       Mackay model           :  0.809 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.7005 E-12 cm3/molecule-sec
      Half-Life =     0.348 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.181 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.732 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.437E+004
      Log Koc:  4.157 

 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 = 1.867 (BCF = 73.56)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.472E+008  hours   (3.53E+007 days)
    Half-Life from Model Lake : 9.242E+009  hours   (3.851E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       2.19e-005       8.36         1000       
   Water     9.56            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.536           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

    Click to predict properties on the Chemicalize site


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