ChemSpider 2D Image | 1-phenyl-3-phenylamino-4-(4-toluenesulfinyl)-1,5-hexadiene | C25H25NOS

1-phenyl-3-phenylamino-4-(4-toluenesulfinyl)-1,5-hexadiene

  • Molecular FormulaC25H25NOS
  • Average mass387.537 Da
  • Monoisotopic mass387.165680 Da
  • ChemSpider ID4945069

  • Double-bond stereo - Double-bond stereo

More details:

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

1-phenyl-3-phenylamino-4-(4-toluenesulfinyl)-1,5-hexadiene
Benzenamine, N-[2-[(4-methylphenyl)sulfinyl]-1-[(E)-2-phenylethenyl]-3-buten-1-yl]- [ACD/Index Name]
N-{(1E)-4-[(4-Methylphenyl)sulfinyl]-1-phenyl-1,5-hexadien-3-yl}anilin [German] [ACD/IUPAC Name]
N-{(1E)-4-[(4-Methylphenyl)sulfinyl]-1-phenyl-1,5-hexadien-3-yl}aniline [ACD/IUPAC Name]
N-{(1E)-4-[(4-Méthylphényl)sulfinyl]-1-phényl-1,5-hexadién-3-yl}aniline [French] [ACD/IUPAC Name]
118993-44-5 [RN]
1-Phenyl-3-phenylamino-4-(p-toluenesulfinyl)-trans-1,5-hexadiene
Benzenamine, N-(2-((4-methylphenyl)sulfinyl)-1-(2-phenylethenyl)-3-butenyl)-, (1R*(E),2S*(R*))-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 615.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.3±3.0 kJ/mol
Flash Point: 325.8±31.5 °C
Index of Refraction: 1.650
Molar Refractivity: 120.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.48
ACD/LogD (pH 5.5): 5.26
ACD/BCF (pH 5.5): 5842.12
ACD/KOC (pH 5.5): 17266.05
ACD/LogD (pH 7.4): 5.26
ACD/BCF (pH 7.4): 5866.01
ACD/KOC (pH 7.4): 17336.66
Polar Surface Area: 48 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 55.6±5.0 dyne/cm
Molar Volume: 331.1±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) =  5.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.22E-011  (Modified Grain method)
    Subcooled liquid VP: 8.31E-009 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):  0.0838
       log Kow used: 5.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.60459 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Sulfones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.36E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.002E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.43  (KowWin est)
  Log Kaw used:  -11.585  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6401
   Biowin2 (Non-Linear Model)     :   0.4437
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1770  (months      )
   Biowin4 (Primary Survey Model) :   3.1215  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5124
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4125
 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):  1.11E-006 Pa (8.31E-009 mm Hg)
  Log Koa (Koawin est  ): 17.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.71 
       Octanol/air (Koa) model:  2.54E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 229.2194 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 236.8194 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.560 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.542 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.025000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    14.849999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     3.427 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.852 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.231E+006
      Log Koc:  6.090 

 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 = 3.483 (BCF = 3044)
       log Kow used: 5.43 (estimated)

 Volatilization from Water:
    Henry LC:  6.36E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.812E+010  hours   (7.551E+008 days)
    Half-Life from Model Lake : 1.977E+011  hours   (8.237E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              87.33  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.59  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       3.14e-005       0.844        1000       
   Water     4.35            1.44e+003    1000       
   Soil      63.1            2.88e+003    1000       
   Sediment  32.5            1.3e+004     0          
     Persistence Time: 4.16e+003 hr

Click to predict properties on the Chemicalize site


Advertisement