ChemSpider 2D Image | MFCD00022043 | C30H24N2O2S

MFCD00022043

  • Molecular FormulaC30H24N2O2S
  • Average mass476.589 Da
  • Monoisotopic mass476.155853 Da
  • ChemSpider ID4725614

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E,2E,1'E,2'E)-N,N'-(Sulfonyldi-4,1-phenylen)bis(3-phenyl-2-propen-1-imin) [German] [ACD/IUPAC Name]
(1E,2E,1'E,2'E)-N,N'-(Sulfonyldi-4,1-phenylene)bis(3-phenyl-2-propen-1-imine) [ACD/IUPAC Name]
(1E,2E,1'E,2'E)-N,N'-(Sulfonyldi-4,1-phénylène)bis(3-phényl-2-propén-1-imine) [French] [ACD/IUPAC Name]
103164-72-3 [RN]
4-(CINNAMYLIDENEAMINO)PHENYL SULFONE
Benzenamine, 4,4'-sulfonylbis[N-[(1E,2E)-3-phenyl-2-propen-1-ylidene]- [ACD/Index Name]
MFCD00022043
4,4'-Sulfonylbis(N-(3-phenylallylidene)aniline)

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 700.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.9±3.0 kJ/mol
Flash Point: 377.5±32.9 °C
Index of Refraction: 1.596
Molar Refractivity: 146.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 8.20
ACD/LogD (pH 5.5): 6.88
ACD/BCF (pH 5.5): 100158.78
ACD/KOC (pH 5.5): 132124.86
ACD/LogD (pH 7.4): 6.88
ACD/BCF (pH 7.4): 100229.08
ACD/KOC (pH 7.4): 132217.59
Polar Surface Area: 67 Å2
Polarizability: 58.1±0.5 10-24cm3
Surface Tension: 44.8±7.0 dyne/cm
Molar Volume: 430.7±7.0 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) =  6.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-014  (Modified Grain method)
    Subcooled liquid VP: 1.1E-011 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):  0.002534
       log Kow used: 6.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0687e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.41E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.925E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.56  (KowWin est)
  Log Kaw used:  -8.744  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.304
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7768
   Biowin2 (Non-Linear Model)     :   0.4599
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1900  (months      )
   Biowin4 (Primary Survey Model) :   3.1699  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6344
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0711
 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):  1.47E-009 Pa (1.1E-011 mm Hg)
  Log Koa (Koawin est  ): 15.304
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E+003 
       Octanol/air (Koa) model:  494 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.2609 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 136.4609 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.058 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.941 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    27.299999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.323E+008
      Log Koc:  8.726 

 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 = 4.350 (BCF = 2.238e+004)
       log Kow used: 6.56 (estimated)

 Volatilization from Water:
    Henry LC:  4.41E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.898E+007  hours   (1.208E+006 days)
    Half-Life from Model Lake : 3.162E+008  hours   (1.317E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.51  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.74  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       0.0106          1.03         1000       
   Water     1.87            1.44e+003    1000       
   Soil      32.6            2.88e+003    1000       
   Sediment  65.5            1.3e+004     0          
     Persistence Time: 4.41e+003 hr

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