ChemSpider 2D Image | biphenylthiol | C12H10S

biphenylthiol

  • Molecular FormulaC12H10S
  • Average mass186.273 Da
  • Monoisotopic mass186.050323 Da
  • ChemSpider ID2041156

More details:






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

[1,1'-Biphenyl]-2-thiol [ACD/Index Name]
2-Biphenylthiol [German] [ACD/IUPAC Name]
2-Biphenylthiol [ACD/IUPAC Name]
2-Biphénylthiol [French] [ACD/IUPAC Name]
Biphenyl-2-thiol
biphenylthiol
biphenyl-thiol
mercaptobiphenyl
"[1,1`-BIPHENYL]-2-THIOL"
"[1,1`-BIPHENYL]-2-THIOL"|"[1,1`-BIPHENYL]-2-THIOL"
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-35363]
    • Safety:

      20/21/22 Novochemy [NC-35363]
      20/21/36/37/39 Novochemy [NC-35363]
      GHS07; GHS09 Novochemy [NC-35363]
      H332; H403 Novochemy [NC-35363]
      P332+P313; P305+P351+P338 Novochemy [NC-35363]
      R52/53 Novochemy [NC-35363]
      Warning Novochemy [NC-35363]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 315.8±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.5±3.0 kJ/mol
Flash Point: 146.4±20.1 °C
Index of Refraction: 1.623
Molar Refractivity: 59.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 571.96
ACD/KOC (pH 5.5): 3188.73
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 71.00
ACD/KOC (pH 7.4): 395.82
Polar Surface Area: 39 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 167.3±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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000272  (Modified Grain method)
    Subcooled liquid VP: 0.000627 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):  8.132
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4343 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.01E-005  atm-m3/mole
   Group Method:   2.68E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.198E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -2.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.235
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7870
   Biowin2 (Non-Linear Model)     :   0.8969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8095  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5839  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2319
   Biowin6 (MITI Non-Linear Model):   0.1455
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1954
 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):  0.0836 Pa (0.000627 mm Hg)
  Log Koa (Koawin est  ): 7.235
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.59E-005 
       Octanol/air (Koa) model:  4.22E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00129 
       Mackay model           :  0.00286 
       Octanol/air (Koa) model:  0.000337 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.4735 E-12 cm3/molecule-sec
      Half-Life =     0.932 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.187 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00208 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.033E+004
      Log Koc:  4.014 

 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 = 2.726 (BCF = 532.2)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      31.21  hours   (1.3 days)
    Half-Life from Model Lake :      454.9  hours   (18.95 days)

 Removal In Wastewater Treatment:
    Total removal:              53.80  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.66  percent
    Total to Air:                0.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.74            22.4         1000       
   Water     21              360          1000       
   Soil      70.1            720          1000       
   Sediment  7.19            3.24e+003    0          
     Persistence Time: 495 hr




                    

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