ChemSpider 2D Image | 1,2-Dihydro-3-acenaphthylenethiol | C12H10S

1,2-Dihydro-3-acenaphthylenethiol

  • Molecular FormulaC12H10S
  • Average mass186.273 Da
  • Monoisotopic mass186.050323 Da
  • ChemSpider ID1038924

More details:






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

1,2-Dihydro-3-acenaphthylenethiol [ACD/IUPAC Name]
1,2-Dihydro-3-acenaphthylenthiol [German] [ACD/IUPAC Name]
1,2-Dihydro-3-acénaphtylènethiol [French] [ACD/IUPAC Name]
3-Acenaphthylenethiol, 1,2-dihydro- [ACD/Index Name]
1,2-dihydro-3-acenaphthylenyl hydrosulfide
1,2-dihydroacenaphthylene-3-thiol
35379-03-4 [RN]
AC1LOALP
AGN-PC-0K2E6B
MCULE-6900770170
More...

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

AQ-344/43100298 [DBID]
ZINC01019538 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 354.6±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 57.6±3.0 kJ/mol
Flash Point: 175.8±20.1 °C
Index of Refraction: 1.746
Molar Refractivity: 59.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 4.16
ACD/BCF (pH 5.5): 848.02
ACD/KOC (pH 5.5): 4314.56
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 306.48
ACD/KOC (pH 7.4): 1559.34
Polar Surface Area: 39 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 57.3±3.0 dyne/cm
Molar Volume: 147.5±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000139  (Modified Grain method)
    Subcooled liquid VP: 0.000622 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):  0.2908
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.5735 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-005  atm-m3/mole
   Group Method:   3.70E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.172E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -2.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.791
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7682
   Biowin2 (Non-Linear Model)     :   0.8202
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6378  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4419  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0877
   Biowin6 (MITI Non-Linear Model):   0.0758
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1154
 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):  0.0829 Pa (0.000622 mm Hg)
  Log Koa (Koawin est  ): 7.791
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.62E-005 
       Octanol/air (Koa) model:  1.52E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0013 
       Mackay model           :  0.00289 
       Octanol/air (Koa) model:  0.00121 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.1919 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.095 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0021 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.012E+004
      Log Koc:  4.005 

 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 = 3.030 (BCF = 1071)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      217.4  hours   (9.057 days)
    Half-Life from Model Lake :       2486  hours   (103.6 days)

 Removal In Wastewater Treatment:
    Total removal:              72.02  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.33  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0791          2.19         1000       
   Water     12.9            900          1000       
   Soil      66.2            1.8e+003     1000       
   Sediment  20.8            8.1e+003     0          
     Persistence Time: 1.31e+003 hr




                    

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