ChemSpider 2D Image | 9-(3-Chloro-2,6-difluorobenzyl)-N-methoxy-9H-beta-carboline-3-carboxamide | C20H14ClF2N3O2

9-(3-Chloro-2,6-difluorobenzyl)-N-methoxy-9H-β-carboline-3-carboxamide

  • Molecular FormulaC20H14ClF2N3O2
  • Average mass401.794 Da
  • Monoisotopic mass401.074249 Da
  • ChemSpider ID8222203

More details:

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

9-(3-Chlor-2,6-difluorbenzyl)-N-methoxy-9H-β-carbolin-3-carboxamid [German] [ACD/IUPAC Name]
9-(3-Chloro-2,6-difluorobenzyl)-N-methoxy-9H-β-carboline-3-carboxamide [ACD/IUPAC Name]
9-(3-Chloro-2,6-difluorobenzyl)-N-méthoxy-9H-β-carboline-3-carboxamide [French] [ACD/IUPAC Name]
9H-Pyrido[3,4-b]indole-3-carboxamide, 9-[(3-chloro-2,6-difluorophenyl)methyl]-N-methoxy- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.645
Molar Refractivity: 101.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.19
ACD/LogD (pH 5.5): 4.29
ACD/BCF (pH 5.5): 1003.52
ACD/KOC (pH 5.5): 4486.52
ACD/LogD (pH 7.4): 4.43
ACD/BCF (pH 7.4): 1361.11
ACD/KOC (pH 7.4): 6085.22
Polar Surface Area: 56 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 46.5±7.0 dyne/cm
Molar Volume: 278.6±7.0 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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.23E-012  (Modified Grain method)
    Subcooled liquid VP: 1.69E-009 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):  0.03018
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.259 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.617E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -14.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.614
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.6060
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8218  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8229  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5502
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8503
 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):  2.25E-007 Pa (1.69E-009 mm Hg)
  Log Koa (Koawin est  ): 18.614
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.3 
       Octanol/air (Koa) model:  1.01E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.1083 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.929 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.061E+005
      Log Koc:  5.704 

 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 = 2.803 (BCF = 635.4)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.562E+012  hours   (2.318E+011 days)
    Half-Life from Model Lake : 6.068E+013  hours   (2.528E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       2.74e-007       1.86         1000       
   Water     3.52            4.32e+003    1000       
   Soil      90.4            8.64e+003    1000       
   Sediment  6.05            3.89e+004    0          
     Persistence Time: 8.64e+003 hr

Click to predict properties on the Chemicalize site


Advertisement