ChemSpider 2D Image | Chlorophenol red | C19H12Cl2O5S

Chlorophenol red

  • Molecular FormulaC19H12Cl2O5S
  • Average mass423.267 Da
  • Monoisotopic mass421.978241 Da
  • ChemSpider ID19293

More details:






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

4,4'-(1,1-Dioxido-3H-2,1-benzoxathiol-3,3-diyl)bis(2-chlorbenzolol)
4,4'-(1,1-Dioxido-3H-2,1-benzoxathiol-3,3-diyl)bis(2-chlorphenol) [German] [ACD/IUPAC Name]
4,4'-(1,1-Dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis(2-chlorophenol) [ACD/IUPAC Name]
4,4'-(1,1-Dioxydo-3H-2,1-benzoxathiole-3,3-diyl)bis(2-chlorophénol) [French] [ACD/IUPAC Name]
4,4'-(3H-2,1-BENZOXATHIOL-3-YLIDENE)BIS(2-CHLOROPHENOL) S,S-DIOXIDE
Chlorophenol red [Wiki]
Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-chloro- [ACD/Index Name]
[4430-20-0]
123301-42-8 [RN]
224-619-2 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

199524_ALDRICH [DBID]
AIDS030500 [DBID]
AIDS-030500 [DBID]
e2 [DBID]
NSC 7828 [DBID]
NSC7828 [DBID]
ZINC03861447 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 583.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.4±3.0 kJ/mol
Flash Point: 306.4±30.1 °C
Index of Refraction: 1.701
Molar Refractivity: 102.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 4.15
ACD/BCF (pH 5.5): 785.31
ACD/KOC (pH 5.5): 3799.41
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 7.70
ACD/KOC (pH 7.4): 37.23
Polar Surface Area: 92 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 70.3±3.0 dyne/cm
Molar Volume: 263.7±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-014  (Modified Grain method)
    Subcooled liquid VP: 6.76E-012 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):  1.208
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.66872 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.355E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -15.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.832
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2289
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7512  (months      )
   Biowin4 (Primary Survey Model) :   2.8323  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2565
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0955
 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):  9.01E-010 Pa (6.76E-012 mm Hg)
  Log Koa (Koawin est  ): 19.832
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.33E+003 
       Octanol/air (Koa) model:  1.67E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.5454 E-12 cm3/molecule-sec
      Half-Life =     0.436 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.229 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.197E+006
      Log Koc:  6.505 

 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 = 2.362 (BCF = 229.9)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.057E+014  hours   (4.403E+012 days)
    Half-Life from Model Lake : 1.153E+015  hours   (4.803E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       1.07e-005       10.5         1000       
   Water     7.68            1.44e+003    1000       
   Soil      84.7            2.88e+003    1000       
   Sediment  7.58            1.3e+004     0          
     Persistence Time: 3.09e+003 hr




                    

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