ChemSpider 2D Image | [1-(4-Chloro-3-nitrophenyl)-6-methoxy-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl](2-chlorophenyl)methanone | C25H19Cl2N3O4

[1-(4-Chloro-3-nitrophenyl)-6-methoxy-1,3,4,9-tetrahydro-2H-β-carbolin-2-yl](2-chlorophenyl)methanone

  • Molecular FormulaC25H19Cl2N3O4
  • Average mass496.342 Da
  • Monoisotopic mass495.075256 Da
  • ChemSpider ID4461603

More details:

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

[1-(4-Chlor-3-nitrophenyl)-6-methoxy-1,3,4,9-tetrahydro-2H-β-carbolin-2-yl](2-chlorphenyl)methanon [German] [ACD/IUPAC Name]
[1-(4-Chloro-3-nitrophenyl)-6-methoxy-1,3,4,9-tetrahydro-2H-β-carbolin-2-yl](2-chlorophenyl)methanone [ACD/IUPAC Name]
[1-(4-Chloro-3-nitrophényl)-6-méthoxy-1,3,4,9-tétrahydro-2H-β-carbolin-2-yl](2-chlorophényl)méthanone [French] [ACD/IUPAC Name]
Methanone, [1-(4-chloro-3-nitrophenyl)-1,3,4,9-tetrahydro-6-methoxy-2H-pyrido[3,4-b]indol-2-yl](2-chlorophenyl)- [ACD/Index Name]
[1-(4-Chloro-3-nitro-phenyl)-6-methoxy-1,3,4,9-tetrahydro-β-carbolin-2-yl]-(2-chloro-phenyl)-methanone
1-(4-chloro-3-nitrophenyl)-6-methoxy(1,2,3,4-tetrahydrobeta-carbolin-2-yl) 2-chlorophenyl ketone
2-(2-chlorobenzoyl)-1-(4-chloro-3-nitrophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-β-carboline

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

A3943/0167912 [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: 701.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.7±3.0 kJ/mol
Flash Point: 378.0±32.9 °C
Index of Refraction: 1.698
Molar Refractivity: 131.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 5.89
ACD/BCF (pH 5.5): 17543.14
ACD/KOC (pH 5.5): 37976.84
ACD/LogD (pH 7.4): 5.89
ACD/BCF (pH 7.4): 17543.14
ACD/KOC (pH 7.4): 37976.84
Polar Surface Area: 91 Å2
Polarizability: 52.1±0.5 10-24cm3
Surface Tension: 64.6±3.0 dyne/cm
Molar Volume: 340.7±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) =  5.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  658.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-015  (Modified Grain method)
    Subcooled liquid VP: 2.14E-012 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):  0.003747
       log Kow used: 5.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00025259 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.13E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.689E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.75  (KowWin est)
  Log Kaw used:  -16.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.285
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2381
   Biowin2 (Non-Linear Model)     :   0.0063
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3323  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9066  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5810
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8150
 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):  2.85E-010 Pa (2.14E-012 mm Hg)
  Log Koa (Koawin est  ): 22.285
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E+004 
       Octanol/air (Koa) model:  4.73E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.0992 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.555 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.092E+006
      Log Koc:  6.612 

 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 = 3.731 (BCF = 5385)
       log Kow used: 5.75 (estimated)

 Volatilization from Water:
    Henry LC:  7.13E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.829E+015  hours   (7.623E+013 days)
    Half-Life from Model Lake : 1.996E+016  hours   (8.316E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              90.73  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.97  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       6.96e-007       1.11         1000       
   Water     1.54            4.32e+003    1000       
   Soil      65.2            8.64e+003    1000       
   Sediment  33.3            3.89e+004    0          
     Persistence Time: 1.21e+004 hr

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