ChemSpider 2D Image | MFCD00183093 | C19H28N2O2S

MFCD00183093

  • Molecular FormulaC19H28N2O2S
  • Average mass348.503 Da
  • Monoisotopic mass348.187134 Da
  • ChemSpider ID3786605

More details:

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

4-(Dodecylsulfanyl)-3-nitrobenzonitril [German] [ACD/IUPAC Name]
4-(Dodecylsulfanyl)-3-nitrobenzonitrile [ACD/IUPAC Name]
4-(Dodécylsulfanyl)-3-nitrobenzonitrile [French] [ACD/IUPAC Name]
4-Dodecylsulfanyl-3-nitro-benzonitrile
Benzonitrile, 4-(dodecylthio)-3-nitro- [ACD/Index Name]
MFCD00183093

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

Density: 1.1±0.1 g/cm3
Boiling Point: 463.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 234.3±27.3 °C
Index of Refraction: 1.540
Molar Refractivity: 100.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 8.13
ACD/LogD (pH 5.5): 8.20
ACD/BCF (pH 5.5): 997589.63
ACD/KOC (pH 5.5): 684886.31
ACD/LogD (pH 7.4): 8.20
ACD/BCF (pH 7.4): 997589.63
ACD/KOC (pH 7.4): 684886.31
Polar Surface Area: 95 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 46.9±5.0 dyne/cm
Molar Volume: 321.5±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) =  7.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.8E-009  (Modified Grain method)
    Subcooled liquid VP: 2.55E-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):  0.0007246
       log Kow used: 7.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.8763e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-007  atm-m3/mole
   Group Method:   5.87E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.038E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.36  (KowWin est)
  Log Kaw used:  -5.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.618
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6920
   Biowin2 (Non-Linear Model)     :   0.8848
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4754  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4404  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1280
   Biowin6 (MITI Non-Linear Model):   0.0099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2243
 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):  3.4E-005 Pa (2.55E-007 mm Hg)
  Log Koa (Koawin est  ): 12.618
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0882 
       Octanol/air (Koa) model:  1.02 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.761 
       Mackay model           :  0.876 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.2717 E-12 cm3/molecule-sec
      Half-Life =     0.460 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.515 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.819 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.038E+005
      Log Koc:  5.483 

 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 = 2.816 (BCF = 654.6)
       log Kow used: 7.36 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1864  hours   (77.66 days)
    Half-Life from Model Lake : 2.049E+004  hours   (853.8 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       0.102           11           1000       
   Water     1.91            900          1000       
   Soil      32.2            1.8e+003     1000       
   Sediment  65.8            8.1e+003     0          
     Persistence Time: 3.32e+003 hr

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