ChemSpider 2D Image | XM8400000 | C5H3ClO2S

XM8400000

  • Molecular FormulaC5H3ClO2S
  • Average mass162.594 Da
  • Monoisotopic mass161.954224 Da
  • ChemSpider ID85763

More details:






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

24065-33-6 [RN]
2-Thiophenecarboxylic acid, 5-chloro- [ACD/Index Name]
5-Chlor-2-thiophencarbonsäure [German] [ACD/IUPAC Name]
5-Chloro-2-thiophenecarboxylic acid [ACD/IUPAC Name]
5-Chlorothiophene-2-carboxylic acid [ACD/IUPAC Name]
Acide 5-chloro-2-thiophènecarboxylique [French] [ACD/IUPAC Name]
Rivaroxaban Related Compound
T5SJ BVQ EG [WLN]
XM8400000
More...

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

MFCD00041426 [DBID]
633003_ALDRICH [DBID]
AI3-61740 [DBID]
AIDS018342 [DBID]
AIDS-018342 [DBID]
BRN 0118361 [DBID]
CCRIS 4693 [DBID]
Maybridge3_003717 [DBID]
NSC 14776 [DBID]
NSC14776 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 287.0±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 55.6±3.0 kJ/mol
Flash Point: 127.4±21.8 °C
Index of Refraction: 1.623
Molar Refractivity: 36.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.62
ACD/LogD (pH 7.4): -0.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 66 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 60.6±3.0 dyne/cm
Molar Volume: 103.4±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00119  (Modified Grain method)
    Subcooled liquid VP: 0.00446 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):  669.6
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1007.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.37E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.802E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -5.748  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.088
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6646
   Biowin2 (Non-Linear Model)     :   0.7515
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7211  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4556  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6280
   Biowin6 (MITI Non-Linear Model):   0.5739
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5085
 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):  0.595 Pa (0.00446 mm Hg)
  Log Koa (Koawin est  ): 8.088
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.04E-006 
       Octanol/air (Koa) model:  3.01E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000182 
       Mackay model           :  0.000403 
       Octanol/air (Koa) model:  0.0024 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.0023 E-12 cm3/molecule-sec
      Half-Life =     3.563 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    42.751 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000293 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.73
      Log Koc:  1.105 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  4.37E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.708E+004  hours   (711.9 days)
    Half-Life from Model Lake : 1.865E+005  hours   (7770 days)

 Removal In Wastewater Treatment:
    Total removal:               2.72  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       0.315           85.5         1000       
   Water     19              900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  0.118           8.1e+003     0          
     Persistence Time: 1.42e+003 hr




                    

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