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Search term: MF = 'C_{13}H_{16}ClNO_{3}S'
ChemSpider 2D Image | N-(4-Chloro-2-methylphenyl)-2-(1,1-dioxidotetrahydro-3-thiophenyl)acetamide | C13H16ClNO3S

N-(4-Chloro-2-methylphenyl)-2-(1,1-dioxidotetrahydro-3-thiophenyl)acetamide

  • Molecular FormulaC13H16ClNO3S
  • Average mass301.789 Da
  • Monoisotopic mass301.053955 Da
  • ChemSpider ID11117664

More details:

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

3-Thiopheneacetamide, N-(4-chloro-2-methylphenyl)tetrahydro-, 1,1-dioxide [ACD/Index Name]
N-(4-Chlor-2-methylphenyl)-2-(1,1-dioxidotetrahydro-3-thiophenyl)acetamid [German] [ACD/IUPAC Name]
N-(4-Chloro-2-methylphenyl)-2-(1,1-dioxidotetrahydro-3-thiophenyl)acetamide [ACD/IUPAC Name]
N-(4-Chloro-2-méthylphényl)-2-(1,1-dioxydotétrahydro-3-thiophényl)acétamide [French] [ACD/IUPAC Name]
914218-57-8 [RN]
N-(4-chloro-2-methylphenyl)-2-(1,1-dioxidotetrahydro-3-thienyl)acetamide
N-(4-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide

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

Density: 1.4±0.1 g/cm3
Boiling Point: 557.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.0±3.0 kJ/mol
Flash Point: 291.1±25.9 °C
Index of Refraction: 1.586
Molar Refractivity: 74.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.54
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 12.40
ACD/KOC (pH 5.5): 211.00
ACD/LogD (pH 7.4): 1.74
ACD/BCF (pH 7.4): 12.40
ACD/KOC (pH 7.4): 211.00
Polar Surface Area: 72 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 222.1±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) =  1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-009  (Modified Grain method)
    Subcooled liquid VP: 1.76E-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):  1441
       log Kow used: 1.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  534.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.41E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.385E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.08  (KowWin est)
  Log Kaw used:  -10.744  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.824
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6863
   Biowin2 (Non-Linear Model)     :   0.4940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1966  (months      )
   Biowin4 (Primary Survey Model) :   3.3839  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1343
   Biowin6 (MITI Non-Linear Model):   0.0210
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0867
 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):  2.35E-005 Pa (1.76E-007 mm Hg)
  Log Koa (Koawin est  ): 11.824
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.128 
       Octanol/air (Koa) model:  0.164 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.822 
       Mackay model           :  0.911 
       Octanol/air (Koa) model:  0.929 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.1417 E-12 cm3/molecule-sec
      Half-Life =     0.425 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.105 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.866 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  561.2
      Log Koc:  2.749 

 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 = 0.130 (BCF = 1.348)
       log Kow used: 1.08 (estimated)

 Volatilization from Water:
    Henry LC:  4.41E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.306E+009  hours   (9.61E+007 days)
    Half-Life from Model Lake : 2.516E+010  hours   (1.048E+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       3.49e-005       10.2         1000       
   Water     42.2            1.44e+003    1000       
   Soil      57.7            2.88e+003    1000       
   Sediment  0.092           1.3e+004     0          
     Persistence Time: 1.31e+003 hr

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