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ChemSpider 2D Image | p-Chlorophenylthioacetic Acid | C8H7ClO2S

p-Chlorophenylthioacetic Acid

  • Molecular FormulaC8H7ClO2S
  • Average mass202.658 Da
  • Monoisotopic mass201.985519 Da
  • ChemSpider ID50091

More details:

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

[(4-Chlorophenyl)sulfanyl]acetic acid [ACD/IUPAC Name]
[(4-Chlorphenyl)sulfanyl]essigsäure [German] [ACD/IUPAC Name]
2-[(4-chlorophenyl)thio]acetic acid
3405-88-7 [RN]
Acetic acid, 2-[(4-chlorophenyl)thio]- [ACD/Index Name]
Acide [(4-chlorophényl)sulfanyl]acétique [French] [ACD/IUPAC Name]
p-Chlorophenylthioacetic Acid
((4-chlorophenyl)thio)acetic acid
((p-Chlorophenyl)thio)acetic acid
(4-chlorophenylsulfanyl)acetic acid
More...

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

AA-516/30012060 [DBID]
BRN 1871569 [DBID]
Maybridge1_005876 [DBID]
MFCD00021762 [DBID]
NSC 33051 [DBID]
NSC33051 [DBID]
SN 4095 [DBID]
W 2683 [DBID]
WR 5994 [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: 348.4±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.6±3.0 kJ/mol
Flash Point: 164.5±23.7 °C
Index of Refraction: 1.625
Molar Refractivity: 50.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.05
ACD/LogD (pH 7.4): -1.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 58.7±5.0 dyne/cm
Molar Volume: 142.9±5.0 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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.15E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000353 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):  783
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  732.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.65E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.094E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -7.451  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5413
   Biowin2 (Non-Linear Model)     :   0.2242
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9093  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7756  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3789
   Biowin6 (MITI Non-Linear Model):   0.1825
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2649
 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):  0.0471 Pa (0.000353 mm Hg)
  Log Koa (Koawin est  ): 9.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.37E-005 
       Octanol/air (Koa) model:  0.00214 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0023 
       Mackay model           :  0.00507 
       Octanol/air (Koa) model:  0.146 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.6542 E-12 cm3/molecule-sec
      Half-Life =     1.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.295 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00369 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  78.21
      Log Koc:  1.893 

 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: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  8.65E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.636E+005  hours   (4.015E+004 days)
    Half-Life from Model Lake : 1.051E+007  hours   (4.38E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       0.0156          26.6         1000       
   Water     18.8            360          1000       
   Soil      81.1            720          1000       
   Sediment  0.129           3.24e+003    0          
     Persistence Time: 749 hr

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