ChemSpider 2D Image | 2-[4-(Benzylamino)-4-oxobutanoyl]-N-(3-chlorophenyl)hydrazinecarboxamide | C18H19ClN4O3

2-[4-(Benzylamino)-4-oxobutanoyl]-N-(3-chlorophenyl)hydrazinecarboxamide

  • Molecular FormulaC18H19ClN4O3
  • Average mass374.822 Da
  • Monoisotopic mass374.114563 Da
  • ChemSpider ID1659063

More details:

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

2-[4-(Benzylamino)-4-oxobutanoyl]-N-(3-chlorophenyl)hydrazinecarboxamide [ACD/IUPAC Name]
2-[4-(Benzylamino)-4-oxobutanoyl]-N-(3-chlorophényl)hydrazinecarboxamide [French] [ACD/IUPAC Name]
2-[4-(Benzylamino)-4-oxobutanoyl]-N-(3-chlorphenyl)hydrazincarboxamid [German] [ACD/IUPAC Name]
Butanoic acid, 4-oxo-4-[(phenylmethyl)amino]-, 2-[[(3-chlorophenyl)amino]carbonyl]hydrazide [ACD/Index Name]
2-[4-(benzylamino)-4-oxobutanoyl]-N-(3-chlorophenyl)-1-hydrazinecarboxamide
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
MFCD05621542
N-{[N-(3-chlorophenyl)carbamoyl]amino}-N'-benzylbutane-1,4-diamide
N-benzyl-4-[2-[(3-chlorophenyl)carbamoyl]hydrazinyl]-4-oxobutanamide
N-BENZYL-N`-{[(3-CHLOROPHENYL)CARBAMOYL]AMINO}BUTANEDIAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000581673 [DBID]
SMR000200601 [DBID]
ZINC02866164 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.622
    Molar Refractivity: 99.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.11
    ACD/LogD (pH 5.5): 1.94
    ACD/BCF (pH 5.5): 17.65
    ACD/KOC (pH 5.5): 271.63
    ACD/LogD (pH 7.4): 1.91
    ACD/BCF (pH 7.4): 16.44
    ACD/KOC (pH 7.4): 252.99
    Polar Surface Area: 99 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 56.3±3.0 dyne/cm
    Molar Volume: 281.9±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) =  1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.99E-015  (Modified Grain method)
    Subcooled liquid VP: 4.12E-012 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):  188.1
       log Kow used: 1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4745.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.22E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.571E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (KowWin est)
  Log Kaw used:  -20.530  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.130
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7249
   Biowin2 (Non-Linear Model)     :   0.5402
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1320  (months      )
   Biowin4 (Primary Survey Model) :   3.3519  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5261
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7301
 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):  5.49E-010 Pa (4.12E-012 mm Hg)
  Log Koa (Koawin est  ): 22.130
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.46E+003 
       Octanol/air (Koa) model:  3.31E+009 
   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 =  56.1466 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.286 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    :  6875
      Log Koc:  3.837 

 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 = 0.532 (BCF = 3.406)
       log Kow used: 1.60 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.57E+019  hours   (6.542E+017 days)
    Half-Life from Model Lake : 1.713E+020  hours   (7.136E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       2.76e-010       4.57         1000       
   Water     32.4            1.44e+003    1000       
   Soil      67.5            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.56e+003 hr

    Click to predict properties on the Chemicalize site


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