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Search term: 6012-97-1 (Found by approved synonym)
ChemSpider 2D Image | XN0350000 | C4Cl4S

XN0350000

  • Molecular FormulaC4Cl4S
  • Average mass221.920 Da
  • Monoisotopic mass219.847488 Da
  • ChemSpider ID20971

More details:

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

2,3,4,5-tetrachlorothiophene
227-866-4 [EINECS]
6012-97-1 [RN]
MFCD00005422 [MDL number]
Perchlorothiophene
Tetrachlorothiophene [ACD/IUPAC Name]
Tétrachlorothiophène [French] [ACD/IUPAC Name]
Tetrachlorthiophen [German] [ACD/IUPAC Name]
Thiophene, 2,3,4,5-tetrachloro- [ACD/Index Name]
XN0350000
More...

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

X82R7655J4 [DBID]
131873_ALDRICH [DBID]
AI3-25764 [DBID]
BRN 0118374 [DBID]
Caswell No. 834 [DBID]
CP 30487 [DBID]
ENT 25,764 [DBID]
EPA Pesticide Chemical Code 074701 [DBID]
NSC 44615 [DBID]
NSC 61442 [DBID]
More...

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

Density: 1.8±0.1 g/cm3
Boiling Point: 233.4±0.0 °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: 130.2±12.7 °C
Index of Refraction: 1.615
Molar Refractivity: 44.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.15
ACD/LogD (pH 5.5): 4.23
ACD/BCF (pH 5.5): 967.13
ACD/KOC (pH 5.5): 4770.99
ACD/LogD (pH 7.4): 4.23
ACD/BCF (pH 7.4): 967.13
ACD/KOC (pH 7.4): 4770.99
Polar Surface Area: 28 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 48.2±3.0 dyne/cm
Molar Volume: 126.7±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  246.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0554  (Modified Grain method)
    MP  (exp database):  30.5 deg C
    BP  (exp database):  233.4 deg C
    Subcooled liquid VP: 0.0621 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):  5.978
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.221 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.82E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.706E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -1.443  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.833
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0878
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8824  (months      )
   Biowin4 (Primary Survey Model) :   2.8662  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0766
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7730
 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):  8.28 Pa (0.0621 mm Hg)
  Log Koa (Koawin est  ): 5.833
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.62E-007 
       Octanol/air (Koa) model:  1.67E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.31E-005 
       Mackay model           :  2.9E-005 
       Octanol/air (Koa) model:  1.34E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4020 E-12 cm3/molecule-sec
      Half-Life =    26.605 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.1E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  656.7
      Log Koc:  2.817 

 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 = 2.681 (BCF = 480)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  0.000882 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.509  hours
    Half-Life from Model Lake :      152.3  hours   (6.345 days)

 Removal In Wastewater Treatment:
    Total removal:              59.92  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    45.61  percent
    Total to Air:               13.90  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.17            639          1000       
   Water     6.45            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  4.92            1.3e+004     0          
     Persistence Time: 1.52e+003 hr

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