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Search term: MF = 'C_{11}H_{14}ClN_{3}O'
ChemSpider 2D Image | 2-Chloro-4-(1-pyrrolidinyl)benzohydrazide | C11H14ClN3O

2-Chloro-4-(1-pyrrolidinyl)benzohydrazide

  • Molecular FormulaC11H14ClN3O
  • Average mass239.701 Da
  • Monoisotopic mass239.082535 Da
  • ChemSpider ID21267983

More details:

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

2-Chlor-4-(1-pyrrolidinyl)benzohydrazid [German] [ACD/IUPAC Name]
2-Chloro-4-(1-pyrrolidinyl)benzohydrazide [ACD/IUPAC Name]
2-Chloro-4-(1-pyrrolidinyl)benzohydrazide [French] [ACD/IUPAC Name]
2-chloro-4-(pyrrolidin-1-yl)benzohydrazide
952182-75-1 [RN]
Benzoic acid, 2-chloro-4-(1-pyrrolidinyl)-, hydrazide [ACD/Index Name]
2-Chloro-4-(1-pyrrolidinyl)benzenecarbohydrazide
2-chloro-4-pyrrolidin-1-ylbenzohydrazide
2-chloro-4-pyrrolidinylbenzenecarbohydrazide
95%
More...

    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: 1.613
    Molar Refractivity: 63.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.70
    ACD/LogD (pH 5.5): 0.94
    ACD/BCF (pH 5.5): 3.06
    ACD/KOC (pH 5.5): 77.23
    ACD/LogD (pH 7.4): 0.95
    ACD/BCF (pH 7.4): 3.08
    ACD/KOC (pH 7.4): 77.87
    Polar Surface Area: 58 Å2
    Polarizability: 25.3±0.5 10-24cm3
    Surface Tension: 54.9±3.0 dyne/cm
    Molar Volume: 183.4±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-007  (Modified Grain method)
    Subcooled liquid VP: 4.43E-006 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):  1965
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9138e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.47E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.183E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -11.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.791
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2457
   Biowin2 (Non-Linear Model)     :   0.0096
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2081  (months      )
   Biowin4 (Primary Survey Model) :   3.0486  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3491
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4074
 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):  0.000591 Pa (4.43E-006 mm Hg)
  Log Koa (Koawin est  ): 12.791
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00508 
       Octanol/air (Koa) model:  1.52 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.155 
       Mackay model           :  0.289 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.9653 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.116 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.222 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  318.2
      Log Koc:  2.503 

 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 = 0.325 (BCF = 2.115)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  8.47E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.07E+010  hours   (4.459E+008 days)
    Half-Life from Model Lake : 1.168E+011  hours   (4.865E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       1.02e-006       2.23         1000       
   Water     38.1            1.44e+003    1000       
   Soil      61.8            2.88e+003    1000       
   Sediment  0.0901          1.3e+004     0          
     Persistence Time: 1.4e+003 hr

    Click to predict properties on the Chemicalize site


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