ChemSpider 2D Image | N-[4-({[(2S)-2-(3,4-Dichlorophenyl)-2-hydroxyethyl](1-fluoro-2-propanyl)carbamoyl}amino)benzyl]-2,2-dimethylpropanamide | C24H30Cl2FN3O3

N-[4-({[(2S)-2-(3,4-Dichlorophenyl)-2-hydroxyethyl](1-fluoro-2-propanyl)carbamoyl}amino)benzyl]-2,2-dimethylpropanamide

  • Molecular FormulaC24H30Cl2FN3O3
  • Average mass498.418 Da
  • Monoisotopic mass497.164825 Da
  • ChemSpider ID8317156

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

N-[4-({[(2S)-2-(3,4-Dichlorophenyl)-2-hydroxyethyl](1-fluoro-2-propanyl)carbamoyl}amino)benzyl]-2,2-dimethylpropanamide [ACD/IUPAC Name]
N-[4-({[(2S)-2-(3,4-Dichlorophényl)-2-hydroxyéthyl](1-fluoro-2-propanyl)carbamoyl}amino)benzyl]-2,2-diméthylpropanamide [French] [ACD/IUPAC Name]
N-[4-({[(2S)-2-(3,4-Dichlorphenyl)-2-hydroxyethyl](1-fluor-2-propanyl)carbamoyl}amino)benzyl]-2,2-dimethylpropanamid [German] [ACD/IUPAC Name]
Propanamide, N-[[4-[[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl](2-fluoro-1-methylethyl)amino]carbonyl]amino]phenyl]methyl]-2,2-dimethyl- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 726.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.3±3.0 kJ/mol
Flash Point: 393.1±32.9 °C
Index of Refraction: 1.585
Molar Refractivity: 130.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 4.02
ACD/BCF (pH 5.5): 671.12
ACD/KOC (pH 5.5): 3673.05
ACD/LogD (pH 7.4): 4.02
ACD/BCF (pH 7.4): 671.12
ACD/KOC (pH 7.4): 3673.01
Polar Surface Area: 82 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 48.2±3.0 dyne/cm
Molar Volume: 389.3±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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  653.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.8E-018  (Modified Grain method)
    Subcooled liquid VP: 2.85E-015 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):  0.09287
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.55548 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Ureas(substituted)
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.30E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.683E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -18.589  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3304
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5781  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9794  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3437
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8122
 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):  3.8E-013 Pa (2.85E-015 mm Hg)
  Log Koa (Koawin est  ): 23.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.89E+006 
       Octanol/air (Koa) model:  3.46E+010 
   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 =  82.1707 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.562 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    :  2.621E+004
      Log Koc:  4.418 

 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 = 2.164 (BCF = 145.8)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  6.3E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.075E+017  hours   (8.645E+015 days)
    Half-Life from Model Lake : 2.263E+018  hours   (9.431E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  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       6.38e-006       3.12         1000       
   Water     3.51            4.32e+003    1000       
   Soil      90.3            8.64e+003    1000       
   Sediment  6.18            3.89e+004    0          
     Persistence Time: 8.66e+003 hr

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