ChemSpider 2D Image | MFCD00091589 | C12H12S

MFCD00091589

  • Molecular FormulaC12H12S
  • Average mass188.289 Da
  • Monoisotopic mass188.065964 Da
  • ChemSpider ID2671452

More details:

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

13183-61-4 [RN]
2-[(Méthylsulfanyl)méthyl]naphtalène [French] [ACD/IUPAC Name]
2-[(Methylsulfanyl)methyl]naphthalene [ACD/IUPAC Name]
2-[(Methylsulfanyl)methyl]naphthalin [German] [ACD/IUPAC Name]
METHYL 2-NAPHTHYLMETHYL SULFIDE
Methyl(naphthalen-2-ylmethyl)sulfane
MFCD00091589
Naphthalene, 2-[(methylthio)methyl]- [ACD/Index Name]
(Naphthalen-2-yl) methyl sulfide
2-Methylsulfanylmethyl-naphthalene

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

Density: 1.1±0.1 g/cm3
Boiling Point: 313.4±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.2±3.0 kJ/mol
Flash Point: 139.6±15.9 °C
Index of Refraction: 1.644
Molar Refractivity: 61.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 4.40
ACD/BCF (pH 5.5): 1304.00
ACD/KOC (pH 5.5): 5909.00
ACD/LogD (pH 7.4): 4.40
ACD/BCF (pH 7.4): 1304.00
ACD/KOC (pH 7.4): 5909.00
Polar Surface Area: 25 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 170.3±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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000494  (Modified Grain method)
    Subcooled liquid VP: 0.00111 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):  28.34
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9408 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.19E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.319E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -3.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.397
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6579
   Biowin2 (Non-Linear Model)     :   0.5830
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7831  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5761  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1542
   Biowin6 (MITI Non-Linear Model):   0.1021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0812
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8501
     BioHC Half-Life (days)     :   7.0803

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.148 Pa (0.00111 mm Hg)
  Log Koa (Koawin est  ): 7.397
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E-005 
       Octanol/air (Koa) model:  6.12E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000732 
       Mackay model           :  0.00162 
       Octanol/air (Koa) model:  0.00049 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.7187 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.014 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00118 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.061E+004
      Log Koc:  4.026 

 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 = 2.228 (BCF = 169.1)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  6.19E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      131.2  hours   (5.466 days)
    Half-Life from Model Lake :       1546  hours   (64.43 days)

 Removal In Wastewater Treatment:
    Total removal:              22.08  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.55  percent
    Total to Air:                0.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.398           4.03         1000       
   Water     23.9            360          1000       
   Soil      73.8            720          1000       
   Sediment  1.98            3.24e+003    0          
     Persistence Time: 468 hr

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