PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Saturday 15th June 2019 at 8:30 am through to Sunday 16th June 2019 at 11:30 pm (BST).

During this time our website may be temporarily affected. We apologise for any inconvenience this might cause and thank you for your patience.


ChemSpider 2D Image | 3-Phenylbenzothiophene | C14H10S

3-Phenylbenzothiophene

  • Molecular FormulaC14H10S
  • Average mass210.294 Da
  • Monoisotopic mass210.050323 Da
  • ChemSpider ID531026

More details:






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

3-Phenyl-1-benzothiophen [German] [ACD/IUPAC Name]
3-Phenyl-1-benzothiophene [ACD/IUPAC Name]
3-Phényl-1-benzothiophène [French] [ACD/IUPAC Name]
3-Phenylbenzothiophene
Benzo[b]thiophene, 3-phenyl- [ACD/Index Name]
14315-12-9 [RN]
3-Phenyl-benzo[b]thiophen
3-Phenylbenzo[b]thiophene
3-Phenylthianaphthene

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

Density: 1.2±0.1 g/cm3
Boiling Point: 368.1±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.1±3.0 kJ/mol
Flash Point: 131.6±8.3 °C
Index of Refraction: 1.676
Molar Refractivity: 67.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.14
ACD/LogD (pH 5.5): 5.02
ACD/BCF (pH 5.5): 3842.42
ACD/KOC (pH 5.5): 12807.17
ACD/LogD (pH 7.4): 5.02
ACD/BCF (pH 7.4): 3842.42
ACD/KOC (pH 7.4): 12807.17
Polar Surface Area: 28 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 178.3±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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.99E-006  (Modified Grain method)
    Subcooled liquid VP: 7.09E-005 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):  3.378
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.60159 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.364E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -3.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.798
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7755
   Biowin2 (Non-Linear Model)     :   0.8608
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7565  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5492  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1687
   Biowin6 (MITI Non-Linear Model):   0.0876
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1000
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.3532
     BioHC Half-Life (days)     :  22.5548

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00945 Pa (7.09E-005 mm Hg)
  Log Koa (Koawin est  ): 7.798
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000317 
       Octanol/air (Koa) model:  1.54E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0113 
       Mackay model           :  0.0248 
       Octanol/air (Koa) model:  0.00123 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.5046 E-12 cm3/molecule-sec
      Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.312 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.018 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.841E+004
      Log Koc:  4.584 

 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 = 2.960 (BCF = 911.9)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      40.25  hours   (1.677 days)
    Half-Life from Model Lake :      560.7  hours   (23.36 days)

 Removal In Wastewater Treatment:
    Total removal:              68.41  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.46  percent
    Total to Air:                0.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.424           4.62         1000       
   Water     19.7            360          1000       
   Soil      66.9            720          1000       
   Sediment  13.1            3.24e+003    0          
     Persistence Time: 519 hr




                    

Click to predict properties on the Chemicalize site






Advertisement