ChemSpider 2D Image | N-(3-Chloro-2-methylphenyl)-4-[2-(2-furoyl)hydrazino]-4-oxobutanamide | C16H16ClN3O4

N-(3-Chloro-2-methylphenyl)-4-[2-(2-furoyl)hydrazino]-4-oxobutanamide

  • Molecular FormulaC16H16ClN3O4
  • Average mass349.769 Da
  • Monoisotopic mass349.082947 Da
  • ChemSpider ID1306529

More details:

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

2-Furancarboxylic acid, 2-[4-[(3-chloro-2-methylphenyl)amino]-1,4-dioxobutyl]hydrazide [ACD/Index Name]
N-(3-Chlor-2-methylphenyl)-4-[2-(2-furoyl)hydrazino]-4-oxobutanamid [German] [ACD/IUPAC Name]
N-(3-chloro-2-methylphenyl)-3-[N'-(furan-2-carbonyl)hydrazinecarbonyl]propanamide
N-(3-Chloro-2-methylphenyl)-4-[2-(2-furoyl)hydrazino]-4-oxobutanamide [ACD/IUPAC Name]
N-(3-Chloro-2-méthylphényl)-4-[2-(2-furoyl)hydrazino]-4-oxobutanamide [French] [ACD/IUPAC Name]
315672-34-5 [RN]
AC1LUJD6
AGN-PC-0K7CKS
ARONIS021555
CHEMBL1425159
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/14660065 [DBID]
BAS 02284708 [DBID]
MLS000561688 [DBID]
SMR000177550 [DBID]
ZINC01895015 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 641.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.7±3.0 kJ/mol
    Flash Point: 341.6±31.5 °C
    Index of Refraction: 1.605
    Molar Refractivity: 88.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.63
    ACD/LogD (pH 5.5): 1.57
    ACD/BCF (pH 5.5): 9.16
    ACD/KOC (pH 5.5): 169.82
    ACD/LogD (pH 7.4): 1.57
    ACD/BCF (pH 7.4): 9.14
    ACD/KOC (pH 7.4): 169.49
    Polar Surface Area: 100 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 54.7±3.0 dyne/cm
    Molar Volume: 257.2±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) =  0.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-014  (Modified Grain method)
    Subcooled liquid VP: 1.4E-011 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):  1225
       log Kow used: 0.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23340 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.31E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.003E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.83  (KowWin est)
  Log Kaw used:  -15.754  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.584
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6634
   Biowin2 (Non-Linear Model)     :   0.3307
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0906  (months      )
   Biowin4 (Primary Survey Model) :   3.3147  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3790
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0264
 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):  1.87E-009 Pa (1.4E-011 mm Hg)
  Log Koa (Koawin est  ): 16.584
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E+003 
       Octanol/air (Koa) model:  9.42E+003 
   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 =  64.2266 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.998 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1326
      Log Koc:  3.122 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.83 (estimated)

 Volatilization from Water:
    Henry LC:  4.31E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.541E+014  hours   (1.059E+013 days)
    Half-Life from Model Lake : 2.772E+015  hours   (1.155E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       5.69e-006       4            1000       
   Water     45              1.44e+003    1000       
   Soil      54.9            2.88e+003    1000       
   Sediment  0.0935          1.3e+004     0          
     Persistence Time: 1.25e+003 hr

    Click to predict properties on the Chemicalize site


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