ChemSpider 2D Image | N-(Cyclopropylmethoxy)-3,4-difluoro-2-[(4-iodo-2-methylphenyl)amino]benzamide | C18H17F2IN2O2

N-(Cyclopropylmethoxy)-3,4-difluoro-2-[(4-iodo-2-methylphenyl)amino]benzamide

  • Molecular FormulaC18H17F2IN2O2
  • Average mass458.241 Da
  • Monoisotopic mass458.030273 Da
  • ChemSpider ID7979939

More details:

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

Benzamide, N-(cyclopropylmethoxy)-3,4-difluoro-2-[(4-iodo-2-methylphenyl)amino]- [ACD/Index Name]
N-(Cyclopropylmethoxy)-3,4-difluor-2-[(4-iod-2-methylphenyl)amino]benzamid [German] [ACD/IUPAC Name]
N-(Cyclopropylmethoxy)-3,4-difluoro-2-[(4-iodo-2-methylphenyl)amino]benzamide [ACD/IUPAC Name]
N-(Cyclopropylméthoxy)-3,4-difluoro-2-[(4-iodo-2-méthylphényl)amino]benzamide [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL453890/
N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodo-2-methylphenylamino)benzamide

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.643
Molar Refractivity: 100.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 8.03
ACD/LogD (pH 5.5): 5.82
ACD/BCF (pH 5.5): 15483.22
ACD/KOC (pH 5.5): 34728.85
ACD/LogD (pH 7.4): 5.82
ACD/BCF (pH 7.4): 15483.22
ACD/KOC (pH 7.4): 34728.85
Polar Surface Area: 50 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 278.2±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) =  6.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9E-011  (Modified Grain method)
    Subcooled liquid VP: 1.09E-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):  0.001524
       log Kow used: 6.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15785 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.95E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.561E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.95  (KowWin est)
  Log Kaw used:  -11.391  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.341
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.0283
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1179  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9095  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.9742
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4652
 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):  1.45E-006 Pa (1.09E-008 mm Hg)
  Log Koa (Koawin est  ): 18.341
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06 
       Octanol/air (Koa) model:  5.38E+005 
   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 = 121.8018 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.054 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    :  1.004E+005
      Log Koc:  5.002 

 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 = 4.654 (BCF = 4.507e+004)
       log Kow used: 6.95 (estimated)

 Volatilization from Water:
    Henry LC:  9.95E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.26E+010  hours   (5.248E+008 days)
    Half-Life from Model Lake : 1.374E+011  hours   (5.726E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.82  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.04  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       1.1e-005        2.11         1000       
   Water     0.668           4.32e+003    1000       
   Soil      53.7            8.64e+003    1000       
   Sediment  45.7            3.89e+004    0          
     Persistence Time: 1.47e+004 hr

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