ChemSpider 2D Image | 3-[(2-Aminophenyl)sulfanyl]-1-(4-biphenylyl)-3-(2-furyl)-1-propanone | C25H21NO2S


  • Molecular FormulaC25H21NO2S
  • Average mass399.505 Da
  • Monoisotopic mass399.129303 Da
  • ChemSpider ID377575

More details:

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

1-Propanone, 3-[(2-aminophenyl)thio]-1-[1,1'-biphenyl]-4-yl-3-(2-furanyl)- [ACD/Index Name]
3-[(2-Aminophenyl)sulfanyl]-1-(4-biphenylyl)-3-(2-furyl)-1-propanon [German] [ACD/IUPAC Name]
3-[(2-Aminophenyl)sulfanyl]-1-(4-biphenylyl)-3-(2-furyl)-1-propanone [ACD/IUPAC Name]
3-[(2-Aminophényl)sulfanyl]-1-(4-biphénylyl)-3-(2-furyl)-1-propanone [French] [ACD/IUPAC Name]

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

NSC201540 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 581.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.9±3.0 kJ/mol
Flash Point: 305.4±30.1 °C
Index of Refraction: 1.681
Molar Refractivity: 119.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 5.31
ACD/BCF (pH 5.5): 6341.12
ACD/KOC (pH 5.5): 18312.22
ACD/LogD (pH 7.4): 5.31
ACD/BCF (pH 7.4): 6363.52
ACD/KOC (pH 7.4): 18376.90
Polar Surface Area: 82 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 61.8±5.0 dyne/cm
Molar Volume: 314.6±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) =  5.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.97E-012  (Modified Grain method)
    Subcooled liquid VP: 8.44E-010 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):  0.03594
       log Kow used: 5.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024534 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.07E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.807E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.78  (KowWin est)
  Log Kaw used:  -11.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4585
   Biowin2 (Non-Linear Model)     :   0.0382
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1809  (months      )
   Biowin4 (Primary Survey Model) :   3.1456  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3452
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0832
 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):  1.13E-007 Pa (8.44E-010 mm Hg)
  Log Koa (Koawin est  ): 17.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.7 
       Octanol/air (Koa) model:  5.96E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 228.5485 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.562 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.415E+006
      Log Koc:  6.151 

 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 = 2.908 (BCF = 809.6)
       log Kow used: 5.78 (estimated)

 Volatilization from Water:
    Henry LC:  6.07E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.928E+010  hours   (8.033E+008 days)
    Half-Life from Model Lake : 2.103E+011  hours   (8.763E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              90.94  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.18  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       0.000283        1.12         1000       
   Water     3.03            1.44e+003    1000       
   Soil      54.2            2.88e+003    1000       
   Sediment  42.8            1.3e+004     0          
     Persistence Time: 4.8e+003 hr


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