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Search term: MF = 'C_{14}H_{18}ClNO_{3}S'
ChemSpider 2D Image | N-(4-Chloro-1,1-dioxidotetrahydro-3-thiophenyl)-4-phenylbutanamide | C14H18ClNO3S

N-(4-Chloro-1,1-dioxidotetrahydro-3-thiophenyl)-4-phenylbutanamide

  • Molecular FormulaC14H18ClNO3S
  • Average mass315.816 Da
  • Monoisotopic mass315.069580 Da
  • ChemSpider ID17485469

More details:

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

Benzenebutanamide, N-(4-chlorotetrahydro-1,1-dioxido-3-thienyl)- [ACD/Index Name]
N-(4-Chlor-1,1-dioxidotetrahydro-3-thiophenyl)-4-phenylbutanamid [German] [ACD/IUPAC Name]
N-(4-Chloro-1,1-dioxidotetrahydro-3-thiophenyl)-4-phenylbutanamide [ACD/IUPAC Name]
N-(4-Chloro-1,1-dioxydotétrahydro-3-thiophényl)-4-phénylbutanamide [French] [ACD/IUPAC Name]
929839-92-9 [RN]
N-(4-chloro-1,1-dioxidotetrahydrothiophen-3-yl)-4-phenylbutanamide
N-(4-chloro-1,1-dioxothiolan-3-yl)-4-phenylbutanamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 616.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.4±3.0 kJ/mol
    Flash Point: 326.6±31.5 °C
    Index of Refraction: 1.575
    Molar Refractivity: 79.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.59
    ACD/LogD (pH 5.5): 1.33
    ACD/BCF (pH 5.5): 6.04
    ACD/KOC (pH 5.5): 126.07
    ACD/LogD (pH 7.4): 1.33
    ACD/BCF (pH 7.4): 6.04
    ACD/KOC (pH 7.4): 126.07
    Polar Surface Area: 72 Å2
    Polarizability: 31.4±0.5 10-24cm3
    Surface Tension: 51.7±5.0 dyne/cm
    Molar Volume: 239.6±5.0 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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.8E-010  (Modified Grain method)
    Subcooled liquid VP: 7.72E-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):  1302
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1847.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.10E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.128E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -11.480  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.510
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8787
   Biowin2 (Non-Linear Model)     :   0.8505
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2210  (months      )
   Biowin4 (Primary Survey Model) :   3.4333  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0489
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2364
 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):  1.03E-005 Pa (7.72E-008 mm Hg)
  Log Koa (Koawin est  ): 12.510
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.291 
       Octanol/air (Koa) model:  0.794 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.913 
       Mackay model           :  0.959 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.7172 E-12 cm3/molecule-sec
      Half-Life =     0.493 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.910 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.936 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5299
      Log Koc:  3.724 

 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 = 0.095 (BCF = 1.245)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  8.1E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.285E+010  hours   (5.352E+008 days)
    Half-Life from Model Lake : 1.401E+011  hours   (5.839E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       1.41e-005       11.8         1000       
   Water     42.9            1.44e+003    1000       
   Soil      57              2.88e+003    1000       
   Sediment  0.0923          1.3e+004     0          
     Persistence Time: 1.29e+003 hr

    Click to predict properties on the Chemicalize site


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