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Search term: MF = 'C_{10}H_{11}Cl_{2}NO'
ChemSpider 2D Image | N-(3,5-Dichlorophenyl)-2-methylpropanamide | C10H11Cl2NO

N-(3,5-Dichlorophenyl)-2-methylpropanamide

  • Molecular FormulaC10H11Cl2NO
  • Average mass232.106 Da
  • Monoisotopic mass231.021774 Da
  • ChemSpider ID697415

More details:

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

N-(3,5-Dichlorophenyl)-2-methylpropanamide [ACD/IUPAC Name]
N-(3,5-Dichlorophényl)-2-méthylpropanamide [French] [ACD/IUPAC Name]
N-(3,5-Dichlorphenyl)-2-methylpropanamid [German] [ACD/IUPAC Name]
Propanamide, N-(3,5-dichlorophenyl)-2-methyl- [ACD/Index Name]
7243-71-2 [RN]
MFCD00243836 [MDL number]
N-(3,5-Dichloro-phenyl)-isobutyramide

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

BAS 00628557 [DBID]
Bionet2_000838 [DBID]
ZINC00302158 [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: 367.1±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.4±3.0 kJ/mol
    Flash Point: 175.8±25.1 °C
    Index of Refraction: 1.576
    Molar Refractivity: 59.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.42
    ACD/LogD (pH 5.5): 3.70
    ACD/BCF (pH 5.5): 384.27
    ACD/KOC (pH 5.5): 2464.27
    ACD/LogD (pH 7.4): 3.70
    ACD/BCF (pH 7.4): 384.27
    ACD/KOC (pH 7.4): 2464.27
    Polar Surface Area: 29 Å2
    Polarizability: 23.6±0.5 10-24cm3
    Surface Tension: 42.7±3.0 dyne/cm
    Molar Volume: 179.8±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.62E-006  (Modified Grain method)
    Subcooled liquid VP: 7.83E-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):  45.28
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  74.654 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.97E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.465E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -6.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.912
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4824
   Biowin2 (Non-Linear Model)     :   0.1642
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2188  (months      )
   Biowin4 (Primary Survey Model) :   3.3876  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1354
   Biowin6 (MITI Non-Linear Model):   0.0314
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1476
 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):  0.0104 Pa (7.83E-005 mm Hg)
  Log Koa (Koawin est  ): 9.912
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000287 
       Octanol/air (Koa) model:  0.002 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0103 
       Mackay model           :  0.0225 
       Octanol/air (Koa) model:  0.138 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.6602 E-12 cm3/molecule-sec
      Half-Life =     1.235 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.821 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0164 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  304.8
      Log Koc:  2.484 

 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 = 1.839 (BCF = 69.02)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  5.97E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.494E+005  hours   (6226 days)
    Half-Life from Model Lake :  1.63E+006  hours   (6.792E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       0.028           29.6         1000       
   Water     9.88            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.514           1.3e+004     0          
     Persistence Time: 2.69e+003 hr

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