ChemSpider 2D Image | 5-Chloro-N-(3,3-dimethyl-2-butanyl)-2-thiophenecarboxamide | C11H16ClNOS

5-Chloro-N-(3,3-dimethyl-2-butanyl)-2-thiophenecarboxamide

  • Molecular FormulaC11H16ClNOS
  • Average mass245.769 Da
  • Monoisotopic mass245.064117 Da
  • ChemSpider ID12923287

More details:

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

2-Thiophenecarboxamide, 5-chloro-N-(1,2,2-trimethylpropyl)- [ACD/Index Name]
5-Chlor-N-(3,3-dimethyl-2-butanyl)-2-thiophencarboxamid [German] [ACD/IUPAC Name]
5-Chloro-N-(3,3-dimethyl-2-butanyl)-2-thiophenecarboxamide [ACD/IUPAC Name]
5-Chloro-N-(3,3-diméthyl-2-butanyl)-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
(5-chloro(2-thienyl))-N-(1,2,2-trimethylpropyl)carboxamide
5-chloro-N-(1,2,2-trimethylpropyl)-2-thiophenecarboxamide
5-chloro-N-(3,3-dimethylbutan-2-yl)thiophene-2-carboxamide
5-Chloro-thiophene-2-carboxylic acid (1,2,2-trimethyl-propyl)-amide
MFCD09451247

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

Density: 1.1±0.1 g/cm3
Boiling Point: 344.2±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.8±3.0 kJ/mol
Flash Point: 162.0±23.7 °C
Index of Refraction: 1.531
Molar Refractivity: 66.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 238.67
ACD/KOC (pH 5.5): 1752.43
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 238.67
ACD/KOC (pH 7.4): 1752.43
Polar Surface Area: 57 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 214.2±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-006  (Modified Grain method)
    Subcooled liquid VP: 4.46E-005 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):  10.79
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  119.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.07E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.231E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -6.482  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.422
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4743
   Biowin2 (Non-Linear Model)     :   0.1782
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1831  (months      )
   Biowin4 (Primary Survey Model) :   3.3798  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1488
   Biowin6 (MITI Non-Linear Model):   0.0361
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1433
 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):  0.00595 Pa (4.46E-005 mm Hg)
  Log Koa (Koawin est  ): 10.422
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000504 
       Octanol/air (Koa) model:  0.00649 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0179 
       Mackay model           :  0.0388 
       Octanol/air (Koa) model:  0.342 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.0638 E-12 cm3/molecule-sec
      Half-Life =     0.485 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.817 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0283 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  825.7
      Log Koc:  2.917 

 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 = 2.333 (BCF = 215.5)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  8.07E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.137E+005  hours   (4739 days)
    Half-Life from Model Lake : 1.241E+006  hours   (5.171E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       0.0336          11.6         1000       
   Water     9.15            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  2.37            1.3e+004     0          
     Persistence Time: 2.68e+003 hr

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