ChemSpider 2D Image | (1E,3S)-5-Phenyl-1-(phenylsulfonyl)-1-penten-3-amine | C17H19NO2S

(1E,3S)-5-Phenyl-1-(phenylsulfonyl)-1-penten-3-amine

  • Molecular FormulaC17H19NO2S
  • Average mass301.403 Da
  • Monoisotopic mass301.113647 Da
  • ChemSpider ID8261771

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(1E,3S)-5-Phenyl-1-(phenylsulfonyl)-1-penten-3-amin [German] [ACD/IUPAC Name]
(1E,3S)-5-Phenyl-1-(phenylsulfonyl)-1-penten-3-amine [ACD/IUPAC Name]
(1E,3S)-5-Phényl-1-(phénylsulfonyl)-1-pentén-3-amine [French] [ACD/IUPAC Name]
Benzenepropanamine, α-[(E)-2-(phenylsulfonyl)ethenyl]-, (αS)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 515.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 265.4±30.1 °C
Index of Refraction: 1.596
Molar Refractivity: 86.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.79
ACD/LogD (pH 5.5): 0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.25
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 8.98
ACD/KOC (pH 7.4): 113.19
Polar Surface Area: 69 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 255.6±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-008  (Modified Grain method)
    Subcooled liquid VP: 9.62E-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):  943.7
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  226.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.03E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.332E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -8.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.964
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0687
   Biowin2 (Non-Linear Model)     :   0.9823
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5267  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3974  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1137
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0867
 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):  0.000128 Pa (9.62E-007 mm Hg)
  Log Koa (Koawin est  ): 10.964
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0234 
       Octanol/air (Koa) model:  0.0226 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.458 
       Mackay model           :  0.652 
       Octanol/air (Koa) model:  0.644 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.4155 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 115.0155 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.195 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.116 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.555 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.295E+004
      Log Koc:  4.863 

 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 = 1.206 (BCF = 16.07)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  8.03E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.266E+007  hours   (5.274E+005 days)
    Half-Life from Model Lake : 1.381E+008  hours   (5.754E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       0.00137         2.28         1000       
   Water     16.3            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  0.129           8.1e+003     0          
     Persistence Time: 1.63e+003 hr

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