ChemSpider 2D Image | 2-Amino-4-chlorothiophenol | C6H6ClNS

2-Amino-4-chlorothiophenol

  • Molecular FormulaC6H6ClNS
  • Average mass159.637 Da
  • Monoisotopic mass158.990952 Da
  • ChemSpider ID11505

More details:






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

1004-00-8 [RN]
2-Amino-4-chlorbenzolthiol [German] [ACD/IUPAC Name]
2-Amino-4-chlorobenzenethiol [ACD/IUPAC Name]
2-Amino-4-chlorobenzènethiol [French] [ACD/IUPAC Name]
2-Amino-4-chlorophenyl hydrosulfide
2-Amino-4-chlorothiophenol
5-Chloro-2-mercaptoaniline-
Aniline, 5-chloro-2-mercapto-
Benzenethiol, 2-amino-4-chloro- [ACD/Index Name]
MFCD00792528 [MDL number]
More...

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

541850_ALDRICH [DBID]
AIDS155854 [DBID]
AIDS-155854 [DBID]
NSC6957 [DBID]
NSC6957 (HYDROCHLORIDE) [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 281.2±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.0±3.0 kJ/mol
Flash Point: 123.9±21.8 °C
Index of Refraction: 1.672
Molar Refractivity: 43.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 33.38
ACD/KOC (pH 5.5): 418.47
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 20.29
ACD/KOC (pH 7.4): 254.35
Polar Surface Area: 65 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 55.6±3.0 dyne/cm
Molar Volume: 116.3±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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  274.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00314  (Modified Grain method)
    Subcooled liquid VP: 0.00758 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):  597.4
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  779.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-007  atm-m3/mole
   Group Method:   1.17E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.104E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -5.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.662
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2554
   Biowin2 (Non-Linear Model)     :   0.0399
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5048  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3437  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1104
   Biowin6 (MITI Non-Linear Model):   0.0404
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1303
 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):  1.01 Pa (0.00758 mm Hg)
  Log Koa (Koawin est  ): 7.662
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.97E-006 
       Octanol/air (Koa) model:  1.13E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000107 
       Mackay model           :  0.000237 
       Octanol/air (Koa) model:  0.000901 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.8545 E-12 cm3/molecule-sec
      Half-Life =     0.262 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.142 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000172 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  119.9
      Log Koc:  2.079 

 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 = 1.158 (BCF = 14.39)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       6324  hours   (263.5 days)
    Half-Life from Model Lake : 6.909E+004  hours   (2879 days)

 Removal In Wastewater Treatment:
    Total removal:               2.87  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.235           6.28         1000       
   Water     22.6            900          1000       
   Soil      77              1.8e+003     1000       
   Sediment  0.158           8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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