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ChemSpider 2D Image | zoxamide | C14H16Cl3NO2

zoxamide

  • Molecular FormulaC14H16Cl3NO2
  • Average mass336.641 Da
  • Monoisotopic mass335.024658 Da
  • ChemSpider ID108892

More details:



Featured data source



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

(RS)-3,5-Dichloro-N-(3-chloro-1-ethyl-1-methyl-2-oxopropyl)-p-toluamide [ACD/IUPAC Name]
11342942 [Beilstein]
11413911
156052-68-5 [RN]
3,5-Dichlor-N-(1-chlor-3-methyl-2-oxo-3-pentanyl)-4-methylbenzamid [German] [ACD/IUPAC Name]
3,5-Dichloro-N-(1-chloro-3-methyl-2-oxo-3-pentanyl)-4-methylbenzamide [ACD/IUPAC Name]
3,5-Dichloro-N-(1-chloro-3-méthyl-2-oxo-3-pentanyl)-4-méthylbenzamide [French] [ACD/IUPAC Name]
3,5-Dichloro-N-(1-chloro-3-methyl-2-oxopentan-3-yl)-4-methylbenzamide [ACD/IUPAC Name]
3,5-Dichloro-N-(3-chloro-1-ethyl-1-methyl-2-oxopropyl)-4-methylbenzamide [ACD/IUPAC Name]
3,5-Dichloro-N-(3-chloro-1-ethyl-1-methyl-2-oxopropyl)-p-toluamide [ACD/IUPAC Name]
More...

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

F1XZW465PC [DBID]
UNII:F1XZW465PC [DBID]
. [DBID]
HSDB 7278 [DBID]
RH 7281 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 415.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.8±3.0 kJ/mol
Flash Point: 205.0±28.7 °C
Index of Refraction: 1.545
Molar Refractivity: 82.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.84
ACD/LogD (pH 5.5): 4.21
ACD/BCF (pH 5.5): 929.18
ACD/KOC (pH 5.5): 4636.23
ACD/LogD (pH 7.4): 4.21
ACD/BCF (pH 7.4): 929.03
ACD/KOC (pH 7.4): 4635.51
Polar Surface Area: 46 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 261.0±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.56E-009  (Modified Grain method)
    Subcooled liquid VP: 3.67E-007 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):  1.435
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.146 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.26E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.025E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -8.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1988
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5052  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8920  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1936
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9469
 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):  4.89E-005 Pa (3.67E-007 mm Hg)
  Log Koa (Koawin est  ): 13.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0613 
       Octanol/air (Koa) model:  4.12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.689 
       Mackay model           :  0.831 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.7410 E-12 cm3/molecule-sec
      Half-Life =     0.996 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.950 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.76 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  928.8
      Log Koc:  2.968 

 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 = 2.650 (BCF = 446.6)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  3.26E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.295E+007  hours   (1.373E+006 days)
    Half-Life from Model Lake : 3.595E+008  hours   (1.498E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       0.000215        23.9         1000       
   Water     3.73            4.32e+003    1000       
   Soil      92.3            8.64e+003    1000       
   Sediment  3.93            3.89e+004    0          
     Persistence Time: 8.41e+003 hr




                    

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