ChemSpider 2D Image | 4-Chlorothiobenzamide | C7H6ClNS

4-Chlorothiobenzamide

  • Molecular FormulaC7H6ClNS
  • Average mass171.647 Da
  • Monoisotopic mass170.990952 Da
  • ChemSpider ID2016570

More details:

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

2521-24-6 [RN]
4-Chlorbenzolcarbothioamid [German] [ACD/IUPAC Name]
4-Chlorobenzenecarbothioamide [ACD/IUPAC Name]
4-Chlorobenzènecarbothioamide [French] [ACD/IUPAC Name]
4-Chlorothiobenzamide
Benzenecarbothioamide, 4-chloro- [ACD/Index Name]
MFCD00040956 [MDL number]
[1219802-58-0] [RN]
1219802-58-0 [RN]
13327-27-0 [RN]
More...

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

AIDS009544 [DBID]
AIDS-009544 [DBID]
BR-48071 [DBID]
CCRIS 4693 [DBID]
NSC 179795 [DBID]
NSC 195318 [DBID]
NSC179795 [DBID]
NSC195318 [DBID]
ZINC00164471 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 275.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.4±3.0 kJ/mol
Flash Point: 120.5±27.9 °C
Index of Refraction: 1.662
Molar Refractivity: 47.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.39
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 31.54
ACD/KOC (pH 5.5): 411.60
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 31.54
ACD/KOC (pH 7.4): 411.62
Polar Surface Area: 58 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 62.0±3.0 dyne/cm
Molar Volume: 128.0±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) =  2.32
    Log Kow (Exper. database match) =  2.40
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  275.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00247  (Modified Grain method)
    Subcooled liquid VP: 0.00711 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):  5488
       log Kow used: 2.40 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3893 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.017E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (exp database)
  Log Kaw used:  -4.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.326
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6936
   Biowin2 (Non-Linear Model)     :   0.7768
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5590  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6402  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3672
   Biowin6 (MITI Non-Linear Model):   0.2172
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5158
 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):  0.948 Pa (0.00711 mm Hg)
  Log Koa (Koawin est  ): 7.326
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.16E-006 
       Octanol/air (Koa) model:  5.2E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000114 
       Mackay model           :  0.000253 
       Octanol/air (Koa) model:  0.000416 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.6455 E-12 cm3/molecule-sec
      Half-Life =     0.472 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.668 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000184 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  105.1
      Log Koc:  2.022 

 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 = 1.148 (BCF = 14.06)
       log Kow used: 2.40 (expkow database)

 Volatilization from Water:
    Henry LC:  2.9E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2646  hours   (110.3 days)
    Half-Life from Model Lake : 2.898E+004  hours   (1207 days)

 Removal In Wastewater Treatment:
    Total removal:               2.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.434           11.3         1000       
   Water     23.3            900          1000       
   Soil      76.1            1.8e+003     1000       
   Sediment  0.16            8.1e+003     0          
     Persistence Time: 986 hr

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