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Search term: MF = 'C_{13}H_{14}ClNO_{3}S'
ChemSpider 2D Image | MFCD01033833 | C13H14ClNO3S

MFCD01033833

  • Molecular FormulaC13H14ClNO3S
  • Average mass299.773 Da
  • Monoisotopic mass299.038300 Da
  • ChemSpider ID4683902

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(4-chlorophenyl)-N-(1,1-dioxidotetrahydro-3-thienyl)-2-propenamide
(2E)-3-(4-Chlorophenyl)-N-(1,1-dioxidotetrahydro-3-thiophenyl)acrylamide [ACD/IUPAC Name]
(2E)-3-(4-Chlorophenyl)-N-(1,1-dioxidotetrahydrothiophen-3-yl)acrylamide
(2E)-3-(4-Chlorophényl)-N-(1,1-dioxydotétrahydro-3-thiophényl)acrylamide [French] [ACD/IUPAC Name]
(2E)-3-(4-Chlorphenyl)-N-(1,1-dioxidotetrahydro-3-thiophenyl)acrylamid [German] [ACD/IUPAC Name]
2-Propenamide, 3-(4-chlorophenyl)-N-(tetrahydro-1,1-dioxido-3-thienyl)-, (2E)- [ACD/Index Name]
MFCD01033833
(2E)-3-(4-chlorophenyl)-N-(1,1-dioxidotetrahydro-3-thienyl)acrylamide
(2E)-3-(4-chlorophenyl)-N-(1,1-dioxidotetrahydrothiophen-3-yl)prop-2-enamide
(2E)-N-(1,1-dioxothiolan-3-yl)-3-(4-chlorophenyl)prop-2-enamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00472712 [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: 615.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.2±3.0 kJ/mol
Flash Point: 325.7±31.5 °C
Index of Refraction: 1.607
Molar Refractivity: 74.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.86
ACD/LogD (pH 5.5): 1.11
ACD/BCF (pH 5.5): 4.14
ACD/KOC (pH 5.5): 96.22
ACD/LogD (pH 7.4): 1.11
ACD/BCF (pH 7.4): 4.14
ACD/KOC (pH 7.4): 96.22
Polar Surface Area: 72 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 56.2±5.0 dyne/cm
Molar Volume: 215.6±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) =  0.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-009  (Modified Grain method)
    Subcooled liquid VP: 1.43E-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):  2603
       log Kow used: 0.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8292.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.83E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.152E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.79  (KowWin est)
  Log Kaw used:  -11.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.727
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6326
   Biowin2 (Non-Linear Model)     :   0.3607
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2759  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4553  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0700
   Biowin6 (MITI Non-Linear Model):   0.0128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9834
 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):  1.91E-005 Pa (1.43E-007 mm Hg)
  Log Koa (Koawin est  ): 12.727
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.157 
       Octanol/air (Koa) model:  1.31 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.85 
       Mackay model           :  0.926 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.6052 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  49.2652 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.754 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.605 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.888 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2814
      Log Koc:  3.449 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.582E+010  hours   (1.492E+009 days)
    Half-Life from Model Lake : 3.908E+011  hours   (1.628E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       3.46e-006       4.55         1000       
   Water     42.6            900          1000       
   Soil      57.3            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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