ChemSpider 2D Image | N-{2-[2-(2-Chloro-6-fluorobenzylidene)hydrazino]-2-oxoethyl}-4-(1-pyrrolidinylsulfonyl)benzamide | C20H20ClFN4O4S

N-{2-[2-(2-Chloro-6-fluorobenzylidene)hydrazino]-2-oxoethyl}-4-(1-pyrrolidinylsulfonyl)benzamide

  • Molecular FormulaC20H20ClFN4O4S
  • Average mass466.914 Da
  • Monoisotopic mass466.087769 Da
  • ChemSpider ID3865728

More details:






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

N-{2-[2-(2-Chlor-6-fluorbenzyliden)hydrazino]-2-oxoethyl}-4-(1-pyrrolidinylsulfonyl)benzamid [German] [ACD/IUPAC Name]
N-{2-[2-(2-Chloro-6-fluorobenzylidene)hydrazino]-2-oxoethyl}-4-(1-pyrrolidinylsulfonyl)benzamide [ACD/IUPAC Name]
N-{2-[2-(2-Chloro-6-fluorobenzylidène)hydrazino]-2-oxoéthyl}-4-(1-pyrrolidinylsulfonyl)benzamide [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.644
Molar Refractivity: 116.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 56.19
ACD/KOC (pH 5.5): 622.32
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 56.19
ACD/KOC (pH 7.4): 622.27
Polar Surface Area: 116 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 55.9±7.0 dyne/cm
Molar Volume: 320.8±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  691.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-016  (Modified Grain method)
    Subcooled liquid VP: 2.73E-013 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):  21.86
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  135.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.127E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -13.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2570
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4996  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2276  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3507
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2231
 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):  3.64E-011 Pa (2.73E-013 mm Hg)
  Log Koa (Koawin est  ): 15.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.24E+004 
       Octanol/air (Koa) model:  491 
   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 =  33.7439 E-12 cm3/molecule-sec
      Half-Life =     0.317 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.804 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    :  1.59E+005
      Log Koc:  5.201 

 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 = 0.857 (BCF = 7.188)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.884E+011  hours   (4.118E+010 days)
    Half-Life from Model Lake : 1.078E+013  hours   (4.493E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  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       0.0318          7.61         1000       
   Water     23.7            4.32e+003    1000       
   Soil      76.2            8.64e+003    1000       
   Sediment  0.0986          3.89e+004    0          
     Persistence Time: 2.72e+003 hr




                    

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