ChemSpider 2D Image | 3-Chlorothioanisole | C7H7ClS

3-Chlorothioanisole

  • Molecular FormulaC7H7ClS
  • Average mass158.648 Da
  • Monoisotopic mass157.995697 Da
  • ChemSpider ID88078

More details:

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

1-Chlor-3-(methylsulfanyl)benzol [German] [ACD/IUPAC Name]
1-Chloro-3-(methylsulfanyl)benzene [ACD/IUPAC Name]
1-Chloro-3-(méthylsulfanyl)benzène [French] [ACD/IUPAC Name]
1-Chloro-3-(methylthio)benzene
3-Chloro thioanisole
3-chlorophenyl methyl sulfide
3-Chlorothioanisole
4867-37-2 [RN]
Benzene, 1-chloro-3-(methylthio)- [ACD/Index Name]
(3-chlorophenyl)(methyl)sulfane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00040127 [DBID]
557536_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC133796 [DBID]
ZINC00404210 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 217.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.6±3.0 kJ/mol
Flash Point: 87.6±19.8 °C
Index of Refraction: 1.588
Molar Refractivity: 44.2±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 274.89
ACD/KOC (pH 5.5): 1938.89
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 274.89
ACD/KOC (pH 7.4): 1938.89
Polar Surface Area: 25 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 41.3±5.0 dyne/cm
Molar Volume: 131.5±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  219.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.132  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  119.1
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.127 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-004  atm-m3/mole
   Group Method:   2.18E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.314E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -2.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.564
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4896
   Biowin2 (Non-Linear Model)     :   0.2210
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6420  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4535  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2796
   Biowin6 (MITI Non-Linear Model):   0.1451
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0275
 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):  16.4 Pa (0.123 mm Hg)
  Log Koa (Koawin est  ): 5.564
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E-007 
       Octanol/air (Koa) model:  8.99E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.61E-006 
       Mackay model           :  1.46E-005 
       Octanol/air (Koa) model:  7.2E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.9038 E-12 cm3/molecule-sec
      Half-Life =     1.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.960 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.06E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  838.6
      Log Koc:  2.924 

 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 = 1.793 (BCF = 62.16)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  0.000218 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.668  hours
    Half-Life from Model Lake :      156.5  hours   (6.522 days)

 Removal In Wastewater Treatment:
    Total removal:              16.73  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     7.79  percent
    Total to Air:                8.80  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.58            25.9         1000       
   Water     13.5            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  0.531           8.1e+003     0          
     Persistence Time: 872 hr

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