ChemSpider 2D Image | 4-Chlorobenzyl mercaptan | C7H7ClS

4-Chlorobenzyl mercaptan

  • Molecular FormulaC7H7ClS
  • Average mass158.648 Da
  • Monoisotopic mass157.995697 Da
  • ChemSpider ID72625

More details:

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

(4-Chlorophenyl)methanethiol [ACD/IUPAC Name]
(4-Chlorophényl)méthanethiol [French] [ACD/IUPAC Name]
(4-Chlorphenyl)methanthiol [German] [ACD/IUPAC Name]
228-395-7 [EINECS]
4-Chlorobenzenemethanethiol
4-Chlorobenzyl mercaptan
6258-66-8 [RN]
Benzenemethanethiol, 4-chloro- [ACD/Index Name]
MFCD00004870 [MDL number]
p-chlorobenzyl mercaptan
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C28707_ALDRICH [DBID]
NSC 108735 [DBID]
NSC108735 [DBID]
NSC203281 [DBID]
ZINC00404320 [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: 233.2±15.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.1±3.0 kJ/mol
Flash Point: 76.7±0.0 °C
Index of Refraction: 1.582
Molar Refractivity: 44.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 248.03
ACD/KOC (pH 5.5): 1801.23
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 245.15
ACD/KOC (pH 7.4): 1780.31
Polar Surface Area: 39 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 40.2±3.0 dyne/cm
Molar Volume: 131.7±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  231.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0741  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  19.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  147.8
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.141 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.047E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -2.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.325
      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)    :   0.2235
   Biowin6 (MITI Non-Linear Model):   0.1281
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0448
 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):  9.33 Pa (0.07 mm Hg)
  Log Koa (Koawin est  ): 5.325
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.21E-007 
       Octanol/air (Koa) model:  5.19E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.16E-005 
       Mackay model           :  2.57E-005 
       Octanol/air (Koa) model:  4.15E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.4563 E-12 cm3/molecule-sec
      Half-Life =     0.258 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.096 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.87E-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 = 1.709 (BCF = 51.16)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  0.000156 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.013  hours
    Half-Life from Model Lake :      171.2  hours   (7.134 days)

 Removal In Wastewater Treatment:
    Total removal:              13.46  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.56  percent
    Total to Air:                6.77  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.465           6.19         1000       
   Water     14.6            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  0.445           8.1e+003     0          
     Persistence Time: 869 hr

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