ChemSpider 2D Image | 4'-Dodecyl-2,2'-bithiophene-3-carbonitrile | C21H29NS2

4'-Dodecyl-2,2'-bithiophene-3-carbonitrile

  • Molecular FormulaC21H29NS2
  • Average mass359.592 Da
  • Monoisotopic mass359.174133 Da
  • ChemSpider ID9307237

More details:

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

[2,2'-Bithiophene]-3-carbonitrile, 4'-dodecyl- [ACD/Index Name]
4'-Dodecyl-2,2'-bithiophen-3-carbonitril [German] [ACD/IUPAC Name]
4'-Dodecyl-2,2'-bithiophene-3-carbonitrile [ACD/IUPAC Name]
4'-Dodécyl-2,2'-bithiophène-3-carbonitrile [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 481.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.6±3.0 kJ/mol
Flash Point: 245.1±28.7 °C
Index of Refraction: 1.556
Molar Refractivity: 107.9±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 8.95
ACD/LogD (pH 5.5): 8.73
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1331069.75
ACD/LogD (pH 7.4): 8.73
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1331069.75
Polar Surface Area: 80 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 46.0±5.0 dyne/cm
Molar Volume: 335.5±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) =  8.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.79E-010  (Modified Grain method)
    Subcooled liquid VP: 7.71E-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):  7.476e-005
       log Kow used: 8.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5821e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.196E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.89  (KowWin est)
  Log Kaw used:  -2.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.810
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0465
   Biowin2 (Non-Linear Model)     :   0.9931
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5456  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4643  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1858
   Biowin6 (MITI Non-Linear Model):   0.0497
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1952
 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-005 Pa (7.71E-008 mm Hg)
  Log Koa (Koawin est  ): 11.810
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.292 
       Octanol/air (Koa) model:  0.158 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.913 
       Mackay model           :  0.959 
       Octanol/air (Koa) model:  0.927 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.6950 E-12 cm3/molecule-sec
      Half-Life =     0.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.749 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.936 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.586E+006
      Log Koc:  6.200 

 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 = 0.715 (BCF = 5.194)
       log Kow used: 8.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       39.7  hours   (1.654 days)
    Half-Life from Model Lake :      592.1  hours   (24.67 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       0.0621          5.5          1000       
   Water     1.84            900          1000       
   Soil      30.6            1.8e+003     1000       
   Sediment  67.5            8.1e+003     0          
     Persistence Time: 3.27e+003 hr

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