ChemSpider 2D Image | 2-Chlorothioxanthone | C13H7ClOS

2-Chlorothioxanthone

  • Molecular FormulaC13H7ClOS
  • Average mass246.712 Da
  • Monoisotopic mass245.990616 Da
  • ChemSpider ID537824

More details:

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

201-667-2 [EINECS]
2-Chlor-9H-thioxanthen-9-on [German] [ACD/IUPAC Name]
2-Chloro-9H-thioxanthen-9-one [ACD/IUPAC Name]
2-Chloro-9H-thioxanthén-9-one [French] [ACD/IUPAC Name]
2-chlorothioxanthen-9-one
2-Chlorothioxanthone
86-39-5 [RN]
9H-Thioxanthen-9-one, 2-chloro- [ACD/Index Name]
MFCD00005067 [MDL number]
Thioxanthen-9-one, 2-chloro-
More...

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

RGS87T004B [DBID]
C72404_ALDRICH [DBID]
EU-0066618 [DBID]
MLS000584923 [DBID]
SMR000207308 [DBID]
UNII:RGS87T004B [DBID]
ZINC05019985 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 409.4±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.2±3.0 kJ/mol
Flash Point: 201.4±28.4 °C
Index of Refraction: 1.696
Molar Refractivity: 67.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 4.29
ACD/BCF (pH 5.5): 1064.12
ACD/KOC (pH 5.5): 5108.81
ACD/LogD (pH 7.4): 4.29
ACD/BCF (pH 7.4): 1064.12
ACD/KOC (pH 7.4): 5108.81
Polar Surface Area: 42 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 57.5±3.0 dyne/cm
Molar Volume: 174.0±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.66E-006  (Modified Grain method)
    Subcooled liquid VP: 4.42E-005 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):  0.1753
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33288 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.81E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.778E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -5.808  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4545
   Biowin2 (Non-Linear Model)     :   0.0491
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4249  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3042  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1596
   Biowin6 (MITI Non-Linear Model):   0.0414
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6261
 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):  0.00589 Pa (4.42E-005 mm Hg)
  Log Koa (Koawin est  ): 10.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000509 
       Octanol/air (Koa) model:  0.00847 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0181 
       Mackay model           :  0.0391 
       Octanol/air (Koa) model:  0.404 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.8052 E-12 cm3/molecule-sec
      Half-Life =     0.722 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.669 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0286 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3153
      Log Koc:  3.499 

 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 = 2.101 (BCF = 126.2)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  3.81E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.414E+004  hours   (1006 days)
    Half-Life from Model Lake : 2.635E+005  hours   (1.098E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.166           17.3         1000       
   Water     10.7            900          1000       
   Soil      75.5            1.8e+003     1000       
   Sediment  13.5            8.1e+003     0          
     Persistence Time: 1.73e+003 hr

Click to predict properties on the Chemicalize site


Advertisement