Found 976 results

Search term: MF = 'C_{14}H_{13}Cl_{2}NO_{2}S'
ChemSpider 2D Image | MFCD01072232 | C14H13Cl2NO2S

MFCD01072232

  • Molecular FormulaC14H13Cl2NO2S
  • Average mass330.229 Da
  • Monoisotopic mass329.004395 Da
  • ChemSpider ID2372014

More details:

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

3,6-Dichlor-N-(tetrahydro-2-furanylmethyl)-1-benzothiophen-2-carboxamid [German] [ACD/IUPAC Name]
3,6-Dichloro-N-(tetrahydro-2-furanylmethyl)-1-benzothiophene-2-carboxamide [ACD/IUPAC Name]
3,6-Dichloro-N-(tétrahydro-2-furanylméthyl)-1-benzothiophène-2-carboxamide [French] [ACD/IUPAC Name]
3,6-dichloro-N-(tetrahydrofuran-2-ylmethyl)-1-benzothiophene-2-carboxamide
Benzo[b]thiophene-2-carboxamide, 3,6-dichloro-N-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
MFCD01072232
(3,6-dichlorobenzo[b]thiophen-2-yl)-N-(oxolan-2-ylmethyl)carboxamide
3,6-Dichloro-benzo[b]thiophene-2-carboxylic acid (tetrahydro-furan-2-ylmethyl)-amide
3,6-dichloro-N-(oxolan-2-ylmethyl)-1-benzothiophene-2-carboxamide
314045-99-3 [RN]

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

BAS 00777363 [DBID]
MLS000553400 [DBID]
SMR000176007 [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: 523.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.7±3.0 kJ/mol
    Flash Point: 270.5±30.1 °C
    Index of Refraction: 1.640
    Molar Refractivity: 84.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.65
    ACD/LogD (pH 5.5): 3.78
    ACD/BCF (pH 5.5): 437.52
    ACD/KOC (pH 5.5): 2704.16
    ACD/LogD (pH 7.4): 3.78
    ACD/BCF (pH 7.4): 437.52
    ACD/KOC (pH 7.4): 2704.12
    Polar Surface Area: 67 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 55.6±3.0 dyne/cm
    Molar Volume: 233.1±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.92E-010  (Modified Grain method)
    Subcooled liquid VP: 6.48E-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):  3.057
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.356 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.126E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -11.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.066
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0883
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9933  (months      )
   Biowin4 (Primary Survey Model) :   3.2363  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0158
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3745
 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):  8.64E-006 Pa (6.48E-008 mm Hg)
  Log Koa (Koawin est  ): 15.066
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.347 
       Octanol/air (Koa) model:  286 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.926 
       Mackay model           :  0.965 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.4507 E-12 cm3/molecule-sec
      Half-Life =     0.320 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.837 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.946 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1462
      Log Koc:  3.165 

 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 = 2.389 (BCF = 244.7)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.949E+009  hours   (2.062E+008 days)
    Half-Life from Model Lake : 5.398E+010  hours   (2.249E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       1.96e-005       7.68         1000       
   Water     8.48            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.61            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

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