ChemSpider 2D Image | MFCD00724700 | C17H15NO3S

MFCD00724700

  • Molecular FormulaC17H15NO3S
  • Average mass313.371 Da
  • Monoisotopic mass313.077271 Da
  • ChemSpider ID561781

More details:

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

Benzamide, N-(2,3-dihydro-1,1-dioxido-3-thienyl)-N-phenyl- [ACD/Index Name]
MFCD00724700
N-(1,1-dioxido-2,3-dihydro-3-thienyl)-N-phenylbenzamide
N-(1,1-Dioxido-2,3-dihydro-3-thiophenyl)-N-phenylbenzamid [German] [ACD/IUPAC Name]
N-(1,1-Dioxido-2,3-dihydro-3-thiophenyl)-N-phenylbenzamide [ACD/IUPAC Name]
N-(1,1-Dioxido-2,3-dihydrothiophen-3-yl)-N-phenylbenzamide
N-(1,1-DIOXO-2,3-DIHYDRO-1H-THIOPHEN-3-YL)-N-PHENYL-BENZAMIDE
N-(1,1-Dioxydo-2,3-dihydro-3-thiophényl)-N-phénylbenzamide [French] [ACD/IUPAC Name]
303992-24-7 [RN]
N-(1,1-Dioxo-2,3-dihydro-1H-1λ*6*-thiophen-3-yl)-N-phenyl-benzamide
More...

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

BAS 00582854 [DBID]
ChemDiv2_007254 [DBID]
MLS000029565 [DBID]
SMR000009193 [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: 555.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.6±3.0 kJ/mol
Flash Point: 289.5±30.1 °C
Index of Refraction: 1.658
Molar Refractivity: 85.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.57
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 13.53
ACD/KOC (pH 5.5): 224.57
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 13.53
ACD/KOC (pH 7.4): 224.57
Polar Surface Area: 63 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 59.0±3.0 dyne/cm
Molar Volume: 231.5±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) =  1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-009  (Modified Grain method)
    Subcooled liquid VP: 1.46E-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):  1027
       log Kow used: 1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  222.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.11E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.993E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (KowWin est)
  Log Kaw used:  -9.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.945
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0647
   Biowin2 (Non-Linear Model)     :   0.9922
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4965  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6108  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0332
   Biowin6 (MITI Non-Linear Model):   0.0138
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4773
 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):  1.95E-005 Pa (1.46E-007 mm Hg)
  Log Koa (Koawin est  ): 10.945
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.154 
       Octanol/air (Koa) model:  0.0216 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.848 
       Mackay model           :  0.925 
       Octanol/air (Koa) model:  0.634 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.5903 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.554 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.886 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1401
      Log Koc:  3.147 

 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 = 0.201 (BCF = 1.588)
       log Kow used: 1.17 (estimated)

 Volatilization from Water:
    Henry LC:  4.11E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.522E+008  hours   (1.051E+007 days)
    Half-Life from Model Lake : 2.751E+009  hours   (1.146E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.000459        2.75         1000       
   Water     38.5            900          1000       
   Soil      61.4            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

Click to predict properties on the Chemicalize site


Advertisement