ChemSpider 2D Image | MFCD00175395 | C9H6S3

MFCD00175395

  • Molecular FormulaC9H6S3
  • Average mass210.339 Da
  • Monoisotopic mass209.963165 Da
  • ChemSpider ID69429

More details:

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

3H-1,2-Dithiole-3-thione, 5-phenyl- [ACD/Index Name]
5-phenyl-1,2-dithiole-3-thione
5-Phenyl-3H-1,2-dithiol-3-thion [German] [ACD/IUPAC Name]
5-Phenyl-3H-1,2-dithiole-3-thione [ACD/IUPAC Name]
5-Phényl-3H-1,2-dithiole-3-thione [French] [ACD/IUPAC Name]
MFCD00175395
3445-76-9 [RN]
5-Phenyl-[1,2]dithiole-3-thione
5-phenyl-1,2-dithiol-3-thione
5-phenyl-1,2-dithiolene-3-thione

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

AIDS160104 [DBID]
AIDS-160104 [DBID]
Maybridge4_003522 [DBID]
NSC 160617 [DBID]
NSC 185350 [DBID]
NSC160617 [DBID]
NSC185350 [DBID]
ZINC00098504 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 363.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.5±3.0 kJ/mol
Flash Point: 173.5±28.7 °C
Index of Refraction: 1.774
Molar Refractivity: 61.4±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 301.80
ACD/KOC (pH 5.5): 2072.93
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 301.80
ACD/KOC (pH 7.4): 2072.93
Polar Surface Area: 83 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 72.6±5.0 dyne/cm
Molar Volume: 147.2±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) =  3.21
    Log Kow (Exper. database match) =  3.67
       Exper. Ref:  Bona,M et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.02E-006  (Modified Grain method)
    Subcooled liquid VP: 5.34E-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):  28.41
       log Kow used: 3.67 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.657 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.08E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.890E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (exp database)
  Log Kaw used:  -2.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.353
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7755
   Biowin2 (Non-Linear Model)     :   0.8607
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7564  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5492  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1337
   Biowin6 (MITI Non-Linear Model):   0.0513
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5036
 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):  0.00712 Pa (5.34E-005 mm Hg)
  Log Koa (Koawin est  ): 6.353
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000421 
       Octanol/air (Koa) model:  5.53E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.015 
       Mackay model           :  0.0326 
       Octanol/air (Koa) model:  4.43E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 313.7332 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.547 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0238 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  435.8
      Log Koc:  2.639 

 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 = 2.126 (BCF = 133.6)
       log Kow used: 3.67 (expkow database)

 Volatilization from Water:
    Henry LC:  5.08E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      18.19  hours
    Half-Life from Model Lake :      320.1  hours   (13.34 days)

 Removal In Wastewater Treatment:
    Total removal:              19.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.09  percent
    Total to Air:                2.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0924          0.77         1000       
   Water     22.2            360          1000       
   Soil      76.3            720          1000       
   Sediment  1.4             3.24e+003    0          
     Persistence Time: 449 hr

Click to predict properties on the Chemicalize site


Advertisement