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ChemSpider 2D Image | OTAVA-BB BB7216050514 | C10H13ClN2O2

OTAVA-BB BB7216050514

  • Molecular FormulaC10H13ClN2O2
  • Average mass228.675 Da
  • Monoisotopic mass228.066559 Da
  • ChemSpider ID606710

More details:

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

2-(4-Chlorophenoxy)-2-methylpropanehydrazide [ACD/IUPAC Name]
2-(4-Chlorophénoxy)-2-méthylpropanehydrazide [French] [ACD/IUPAC Name]
2-(4-Chlorphenoxy)-2-methylpropanhydrazid [German] [ACD/IUPAC Name]
29771-66-2 [RN]
OTAVA-BB BB7216050514
Propanoic acid, 2-(4-chlorophenoxy)-2-methyl-, hydrazide [ACD/Index Name]
118573-64-1 [RN]
2-(4-chlorophenoxy)-2-methylpropanohydrazide
2-(4-Chloro-phenoxy)-2-methyl-propionic acid hydrazide
4-chlorophenoxyisobutyric acid hydrazide
More...

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

ZINC00071504 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 417.0±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.0±3.0 kJ/mol
    Flash Point: 206.0±23.2 °C
    Index of Refraction: 1.551
    Molar Refractivity: 58.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.36
    ACD/LogD (pH 5.5): 1.38
    ACD/BCF (pH 5.5): 6.53
    ACD/KOC (pH 5.5): 133.19
    ACD/LogD (pH 7.4): 1.38
    ACD/BCF (pH 7.4): 6.54
    ACD/KOC (pH 7.4): 133.42
    Polar Surface Area: 64 Å2
    Polarizability: 23.3±0.5 10-24cm3
    Surface Tension: 44.4±3.0 dyne/cm
    Molar Volume: 184.6±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-006  (Modified Grain method)
    Subcooled liquid VP: 2.67E-005 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):  1053
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4201e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.058E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -10.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.837
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4042
   Biowin2 (Non-Linear Model)     :   0.1507
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2170  (months      )
   Biowin4 (Primary Survey Model) :   3.2761  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0384
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2633
 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):  0.00356 Pa (2.67E-005 mm Hg)
  Log Koa (Koawin est  ): 11.837
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000843 
       Octanol/air (Koa) model:  0.169 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0295 
       Mackay model           :  0.0632 
       Octanol/air (Koa) model:  0.931 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.8394 E-12 cm3/molecule-sec
      Half-Life =     0.833 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.997 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0463 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  735.3
      Log Koc:  2.866 

 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 = 0.624 (BCF = 4.204)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.735E+008  hours   (1.973E+007 days)
    Half-Life from Model Lake : 5.165E+009  hours   (2.152E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       1.61e-005       20           1000       
   Water     29.6            1.44e+003    1000       
   Soil      70.3            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.65e+003 hr

    Click to predict properties on the Chemicalize site


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