ChemSpider 2D Image | N-(3,5-Dichlorophenyl)-4-oxo-4-(2-thienyl)butanamide | C14H11Cl2NO2S

N-(3,5-Dichlorophenyl)-4-oxo-4-(2-thienyl)butanamide

  • Molecular FormulaC14H11Cl2NO2S
  • Average mass328.214 Da
  • Monoisotopic mass326.988739 Da
  • ChemSpider ID1858092

More details:

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

2-Thiophenebutanamide, N-(3,5-dichlorophenyl)-γ-oxo- [ACD/Index Name]
N-(3,5-Dichlorophenyl)-4-oxo-4-(2-thienyl)butanamide [ACD/IUPAC Name]
N-(3,5-Dichlorophényl)-4-oxo-4-(2-thiényl)butanamide [French] [ACD/IUPAC Name]
N-(3,5-Dichlorphenyl)-4-oxo-4-(2-thienyl)butanamid [German] [ACD/IUPAC Name]

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

Enamine_005575 [DBID]
ZINC03372494 [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: 553.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.5±3.0 kJ/mol
Flash Point: 288.8±30.1 °C
Index of Refraction: 1.647
Molar Refractivity: 82.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 499.27
ACD/KOC (pH 5.5): 2972.14
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 499.27
ACD/KOC (pH 7.4): 2972.14
Polar Surface Area: 74 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 56.6±3.0 dyne/cm
Molar Volume: 228.3±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-009  (Modified Grain method)
    Subcooled liquid VP: 9.24E-008 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):  7.919
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.91 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.26E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.653E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -10.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.415
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4434
   Biowin2 (Non-Linear Model)     :   0.0309
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9840  (months      )
   Biowin4 (Primary Survey Model) :   3.2267  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1406
   Biowin6 (MITI Non-Linear Model):   0.0165
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4488
 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):  1.23E-005 Pa (9.24E-008 mm Hg)
  Log Koa (Koawin est  ): 14.415
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.244 
       Octanol/air (Koa) model:  63.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.898 
       Mackay model           :  0.951 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.2958 E-12 cm3/molecule-sec
      Half-Life =     0.527 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.324 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.925 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  726.2
      Log Koc:  2.861 

 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 = 1.187 (BCF = 15.37)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  3.26E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.254E+009  hours   (1.356E+008 days)
    Half-Life from Model Lake : 3.549E+010  hours   (1.479E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       2.17e-005       12.6         1000       
   Water     9.13            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.869           1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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