ChemSpider 2D Image | 3',5'-Dichloro-2-hydroxy-2-methylbut-3-enanilide | C11H11Cl2NO2

3',5'-Dichloro-2-hydroxy-2-methylbut-3-enanilide

  • Molecular FormulaC11H11Cl2NO2
  • Average mass260.116 Da
  • Monoisotopic mass259.016693 Da
  • ChemSpider ID103085

More details:

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

3',5'-Dichloro-2-hydroxy-2-methylbut-3-enanilide
3-Butenamide, N-(3,5-dichlorophenyl)-2-hydroxy-2-methyl- [ACD/Index Name]
83792-61-4 [RN]
N-(3,5-Dichlorophenyl)-2-hydroxy-2-methyl-3-butenamide [ACD/IUPAC Name]
N-(3,5-Dichlorophényl)-2-hydroxy-2-méthyl-3-buténamide [French] [ACD/IUPAC Name]
n-(3,5-dichlorophenyl)-2-hydroxy-2-methylbut-3-enamide
N-(3,5-Dichlorphenyl)-2-hydroxy-2-methyl-3-butenamid [German] [ACD/IUPAC Name]
[83792-61-4] [RN]
MFCD00871983
N-?(3,?5-?DICHLOROPHENYL)-?2-?HYDROXY-?2-?METHYL-?3-?BUTENAMIDE

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

U6Y06GAX2T [DBID]
UNII:U6Y06GAX2T [DBID]
C14207 [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: 426.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.9±3.0 kJ/mol
Flash Point: 212.0±28.7 °C
Index of Refraction: 1.611
Molar Refractivity: 65.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 178.04
ACD/KOC (pH 5.5): 1420.79
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 178.04
ACD/KOC (pH 7.4): 1420.76
Polar Surface Area: 49 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 50.6±3.0 dyne/cm
Molar Volume: 188.6±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.4E-009  (Modified Grain method)
    Subcooled liquid VP: 1.86E-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):  62.87
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2158.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.21E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.029E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -7.424  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.374
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2851
   Biowin2 (Non-Linear Model)     :   0.0230
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9448  (months      )
   Biowin4 (Primary Survey Model) :   3.1938  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1885
   Biowin6 (MITI Non-Linear Model):   0.0248
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4570
 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):  2.48E-005 Pa (1.86E-007 mm Hg)
  Log Koa (Koawin est  ): 10.374
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.121 
       Octanol/air (Koa) model:  0.00581 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.814 
       Mackay model           :  0.906 
       Octanol/air (Koa) model:  0.317 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.1148 E-12 cm3/molecule-sec
      Half-Life =     0.323 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.876 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.86 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.47
      Log Koc:  1.423 

 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 = 1.571 (BCF = 37.26)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  9.21E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.025E+006  hours   (4.272E+004 days)
    Half-Life from Model Lake : 1.118E+007  hours   (4.66E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       0.0253          7.39         1000       
   Water     11.6            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.259           1.3e+004     0          
     Persistence Time: 2.44e+003 hr

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