ChemSpider 2D Image | N,4-Dimethyl-N-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]benzenesulfonamide | C23H35NO2S

N,4-Dimethyl-N-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]benzenesulfonamide

  • Molecular FormulaC23H35NO2S
  • Average mass389.595 Da
  • Monoisotopic mass389.238861 Da
  • ChemSpider ID8628373

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzenesulfonamide, N,4-dimethyl-N-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]- [ACD/Index Name]
N,4-Dimethyl-N-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]benzenesulfonamide [ACD/IUPAC Name]
N,4-Diméthyl-N-[(2E,6E)-3,7,11-triméthyl-2,6,10-dodécatrién-1-yl]benzènesulfonamide [French] [ACD/IUPAC Name]
N,4-Dimethyl-N-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]benzolsulfonamid [German] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 507.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.7±3.0 kJ/mol
Flash Point: 260.6±32.9 °C
Index of Refraction: 1.525
Molar Refractivity: 117.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 7.86
ACD/LogD (pH 5.5): 7.09
ACD/BCF (pH 5.5): 144401.80
ACD/KOC (pH 5.5): 171711.50
ACD/LogD (pH 7.4): 7.09
ACD/BCF (pH 7.4): 144401.80
ACD/KOC (pH 7.4): 171711.50
Polar Surface Area: 46 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 36.5±3.0 dyne/cm
Molar Volume: 382.6±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) =  7.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-009  (Modified Grain method)
    Subcooled liquid VP: 9.58E-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):  0.0005293
       log Kow used: 7.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0023995 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.705E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.99  (KowWin est)
  Log Kaw used:  -2.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.255
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6167
   Biowin2 (Non-Linear Model)     :   0.1249
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2634  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2171  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1049
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4059
 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):  1.28E-005 Pa (9.58E-008 mm Hg)
  Log Koa (Koawin est  ): 10.255
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.235 
       Octanol/air (Koa) model:  0.00442 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.895 
       Mackay model           :  0.949 
       Octanol/air (Koa) model:  0.261 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 277.0146 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.800 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   129.000000 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     12.793 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.922 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.539E+006
      Log Koc:  6.187 

 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 = 3.449 (BCF = 2810)
       log Kow used: 7.99 (estimated)

 Volatilization from Water:
    Henry LC:  0.000133 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       10.7  hours
    Half-Life from Model Lake :      282.3  hours   (11.76 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.00268         0.173        1000       
   Water     1.93            900          1000       
   Soil      28.2            1.8e+003     1000       
   Sediment  69.9            8.1e+003     0          
     Persistence Time: 3.09e+003 hr

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