ChemSpider 2D Image | N-Cyclododecyl-5-methyl-4-phenyl-3-thiophenecarboxamide | C24H33NOS

N-Cyclododecyl-5-methyl-4-phenyl-3-thiophenecarboxamide

  • Molecular FormulaC24H33NOS
  • Average mass383.590 Da
  • Monoisotopic mass383.228271 Da
  • ChemSpider ID1392894

More details:

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

3-Thiophenecarboxamide, N-cyclododecyl-5-methyl-4-phenyl- [ACD/Index Name]
438220-33-8 [RN]
N-Cyclododecyl-5-methyl-4-phenyl-3-thiophencarboxamid [German] [ACD/IUPAC Name]
N-Cyclododecyl-5-methyl-4-phenyl-3-thiophenecarboxamide [ACD/IUPAC Name]
N-Cyclododécyl-5-méthyl-4-phényl-3-thiophènecarboxamide [French] [ACD/IUPAC Name]
5-Methyl-4-phenyl-thiophene-3-carboxylic acid cyclododecylamide
AC1LX6RK
AGN-PC-0K8Z84
AKOS003308551
MCULE-7996322455
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41170386 [DBID]
ZINC02111474 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 499.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.8±3.0 kJ/mol
    Flash Point: 255.9±28.7 °C
    Index of Refraction: 1.570
    Molar Refractivity: 116.1±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 7.99
    ACD/LogD (pH 5.5): 6.86
    ACD/BCF (pH 5.5): 96012.33
    ACD/KOC (pH 5.5): 128212.02
    ACD/LogD (pH 7.4): 6.86
    ACD/BCF (pH 7.4): 96012.33
    ACD/KOC (pH 7.4): 128212.02
    Polar Surface Area: 57 Å2
    Polarizability: 46.0±0.5 10-24cm3
    Surface Tension: 45.9±5.0 dyne/cm
    Molar Volume: 354.1±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) =  8.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.57E-012  (Modified Grain method)
    Subcooled liquid VP: 7.73E-010 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):  0.0001924
       log Kow used: 8.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017215 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.365E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.55  (KowWin est)
  Log Kaw used:  -7.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.590
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9578
   Biowin2 (Non-Linear Model)     :   0.9327
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2444  (months      )
   Biowin4 (Primary Survey Model) :   3.4361  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0178
   Biowin6 (MITI Non-Linear Model):   0.0153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7387
 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):  1.03E-007 Pa (7.73E-010 mm Hg)
  Log Koa (Koawin est  ): 15.590
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.1 
       Octanol/air (Koa) model:  955 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.1183 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.199 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.454E+005
      Log Koc:  5.649 

 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 = 2.684 (BCF = 483.2)
       log Kow used: 8.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.142E+005  hours   (2.143E+004 days)
    Half-Life from Model Lake :  5.61E+006  hours   (2.337E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0448          6.4          1000       
   Water     1.34            1.44e+003    1000       
   Soil      32.8            2.88e+003    1000       
   Sediment  65.8            1.3e+004     0          
     Persistence Time: 5e+003 hr

    Click to predict properties on the Chemicalize site


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