ChemSpider 2D Image | 2-[2-(3-Chlorobenzoyl)hydrazino]-N-(2-methoxyethyl)-2-oxoacetamide | C12H14ClN3O4

2-[2-(3-Chlorobenzoyl)hydrazino]-N-(2-methoxyethyl)-2-oxoacetamide

  • Molecular FormulaC12H14ClN3O4
  • Average mass299.710 Da
  • Monoisotopic mass299.067291 Da
  • ChemSpider ID1462988

More details:

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

2-[2-(3-Chlorbenzoyl)hydrazino]-N-(2-methoxyethyl)-2-oxoacetamid [German] [ACD/IUPAC Name]
2-[2-(3-Chlorobenzoyl)hydrazino]-N-(2-methoxyethyl)-2-oxoacetamide [ACD/IUPAC Name]
2-[2-(3-Chlorobenzoyl)hydrazino]-N-(2-méthoxyéthyl)-2-oxoacétamide [French] [ACD/IUPAC Name]
Benzoic acid, 3-chloro-, 2-[2-[(2-methoxyethyl)amino]-1,2-dioxoethyl]hydrazide [ACD/Index Name]
2-[2-(3-chlorobenzoyl)hydrazinyl]-N-(2-methoxyethyl)-2-oxoacetamide
2-{2-[(3-chlorophenyl)carbonyl]hydrazinyl}-N-(2-methoxyethyl)-2-oxoacetamide
380876-67-5 [RN]

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

ZINC02274320 [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: 1.553
    Molar Refractivity: 72.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.70
    ACD/LogD (pH 5.5): 0.38
    ACD/BCF (pH 5.5): 1.14
    ACD/KOC (pH 5.5): 38.29
    ACD/LogD (pH 7.4): 0.34
    ACD/BCF (pH 7.4): 1.04
    ACD/KOC (pH 7.4): 34.91
    Polar Surface Area: 97 Å2
    Polarizability: 28.7±0.5 10-24cm3
    Surface Tension: 50.1±3.0 dyne/cm
    Molar Volume: 226.0±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) =  -0.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-012  (Modified Grain method)
    Subcooled liquid VP: 3.18E-010 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):  783.3
       log Kow used: -0.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.092E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.13  (KowWin est)
  Log Kaw used:  -16.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2852
   Biowin2 (Non-Linear Model)     :   0.0180
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2674  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4457  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2861
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8006
 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):  4.24E-008 Pa (3.18E-010 mm Hg)
  Log Koa (Koawin est  ): 16.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  70.8 
       Octanol/air (Koa) model:  4.12E+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 =  38.3185 E-12 cm3/molecule-sec
      Half-Life =     0.279 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.350 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    :  80.91
      Log Koc:  1.908 

 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: -0.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.385E+014  hours   (3.911E+013 days)
    Half-Life from Model Lake : 1.024E+016  hours   (4.266E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.99e-008       6.7          1000       
   Water     46              900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 979 hr

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