ChemSpider 2D Image | N-(3-Chloro-4-cyanophenyl)-N~2~-[4-(difluoromethoxy)-3-methoxybenzyl]-N~2~-methylglycinamide | C19H18ClF2N3O3

N-(3-Chloro-4-cyanophenyl)-N2-[4-(difluoromethoxy)-3-methoxybenzyl]-N2-methylglycinamide

  • Molecular FormulaC19H18ClF2N3O3
  • Average mass409.814 Da
  • Monoisotopic mass409.100464 Da
  • ChemSpider ID7394093

More details:






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

Acetamide, N-(3-chloro-4-cyanophenyl)-2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]methylamino]- [ACD/Index Name]
N-(3-Chlor-4-cyanphenyl)-N2-[4-(difluormethoxy)-3-methoxybenzyl]-N2-methylglycinamid [German] [ACD/IUPAC Name]
N-(3-Chloro-4-cyanophenyl)-N2-[4-(difluoromethoxy)-3-methoxybenzyl]-N2-methylglycinamide [ACD/IUPAC Name]
N-(3-Chloro-4-cyanophényl)-N2-[4-(difluorométhoxy)-3-méthoxybenzyl]-N2-méthylglycinamide [French] [ACD/IUPAC Name]
N-(3-CHLORO-4-CYANOPHENYL)-2-({[4-(DIFLUOROMETHOXY)-3-METHOXYPHENYL]METHYL}(METHYL)AMINO)ACETAMIDE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 557.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.9±3.0 kJ/mol
Flash Point: 291.0±30.1 °C
Index of Refraction: 1.577
Molar Refractivity: 100.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 58.55
ACD/KOC (pH 5.5): 494.75
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 142.91
ACD/KOC (pH 7.4): 1207.55
Polar Surface Area: 75 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 53.5±5.0 dyne/cm
Molar Volume: 301.7±5.0 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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-011  (Modified Grain method)
    Subcooled liquid VP: 4.06E-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):  2.903
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2176 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.89E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.015E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -13.699  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.859
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9457
   Biowin2 (Non-Linear Model)     :   0.9917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5793  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0976  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0309
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7318
 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):  5.41E-007 Pa (4.06E-009 mm Hg)
  Log Koa (Koawin est  ): 16.859
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.54 
       Octanol/air (Koa) model:  1.77E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.1631 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.970 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5426
      Log Koc:  3.734 

 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 = 1.732 (BCF = 53.95)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  4.89E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.424E+012  hours   (1.01E+011 days)
    Half-Life from Model Lake : 2.644E+013  hours   (1.102E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       3.18e-007       3.94         1000       
   Water     5.95            4.32e+003    1000       
   Soil      93.8            8.64e+003    1000       
   Sediment  0.255           3.89e+004    0          
     Persistence Time: 6.92e+003 hr




                    

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