ChemSpider 2D Image | N-Cyclooctyl-3-methyl-2-thiophenecarboxamide | C14H21NOS

N-Cyclooctyl-3-methyl-2-thiophenecarboxamide

  • Molecular FormulaC14H21NOS
  • Average mass251.388 Da
  • Monoisotopic mass251.134384 Da
  • ChemSpider ID3768012

More details:

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

2-Thiophenecarboxamide, N-cyclooctyl-3-methyl- [ACD/Index Name]
N-Cyclooctyl-3-methyl-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-Cyclooctyl-3-methyl-2-thiophenecarboxamide [ACD/IUPAC Name]
N-Cyclooctyl-3-méthyl-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
2-Thiophenecarboxamide, N-cyclooctyl-3-methyl- (9CI)
2-THIOPHENECARBOXAMIDE,N-CYCLOOCTYL-3-METHYL-
3-Methyl-thiophene-2-carboxylic acid cyclooctylamide
445017-26-5 [RN]
MFCD03072950
N-cyclooctyl(3-methyl(2-thienyl))carboxamide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 405.3±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.7±3.0 kJ/mol
Flash Point: 198.9±25.4 °C
Index of Refraction: 1.545
Molar Refractivity: 72.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 607.30
ACD/KOC (pH 5.5): 3419.51
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 607.30
ACD/KOC (pH 7.4): 3419.51
Polar Surface Area: 57 Å2
Polarizability: 28.9±0.5 10-24cm3
Surface Tension: 42.8±5.0 dyne/cm
Molar Volume: 230.4±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-007  (Modified Grain method)
    Subcooled liquid VP: 4.29E-006 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):  1.767
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.961 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.34E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.070E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -6.418  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.238
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8927
   Biowin2 (Non-Linear Model)     :   0.9375
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5146  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6219  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2993
   Biowin6 (MITI Non-Linear Model):   0.1453
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0951
 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):  0.000572 Pa (4.29E-006 mm Hg)
  Log Koa (Koawin est  ): 11.238
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00524 
       Octanol/air (Koa) model:  0.0425 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.159 
       Mackay model           :  0.296 
       Octanol/air (Koa) model:  0.773 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.2404 E-12 cm3/molecule-sec
      Half-Life =     0.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.555 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.227 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  998.2
      Log Koc:  2.999 

 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 = 3.014 (BCF = 1033)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  9.34E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.939E+004  hours   (4141 days)
    Half-Life from Model Lake : 1.084E+006  hours   (4.518E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              71.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.56  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       0.0506          5.11         1000       
   Water     10.2            900          1000       
   Soil      74.1            1.8e+003     1000       
   Sediment  15.7            8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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