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ChemSpider 2D Image | 3-chloro-2-hydroxy-5-phenylbenzoic acid | C13H9ClO3

3-chloro-2-hydroxy-5-phenylbenzoic acid

  • Molecular FormulaC13H9ClO3
  • Average mass248.662 Da
  • Monoisotopic mass248.024017 Da
  • ChemSpider ID15128478

More details:

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

[1,1'-Biphenyl]-3-carboxylic acid, 5-chloro-4-hydroxy- [ACD/Index Name]
1038713-54-0 [RN]
3-chloro-2-hydroxy-5-phenylbenzoic acid
5-Chlor-4-hydroxy-3-biphenylcarbonsäure [German] [ACD/IUPAC Name]
5-Chloro-4-hydroxy-3-biphenylcarboxylic acid [ACD/IUPAC Name]
5-chloro-4-hydroxybiphenyl-3-carboxylic acid
Acide 5-chloro-4-hydroxy-3-biphénylcarboxylique [French] [ACD/IUPAC Name]
3-chloro-5-phenyl salicylic acid
5-chloro-4-hydroxy-[1,1'-biphenyl]-3-carboxylic acid
5-Chloro-4-hydroxy-biphenyl-3-carboxylic acid
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 406.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.4±3.0 kJ/mol
Flash Point: 199.5±28.7 °C
Index of Refraction: 1.647
Molar Refractivity: 64.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.90
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 2.32
ACD/KOC (pH 5.5): 8.48
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 1.96
ACD/KOC (pH 7.4): 7.16
Polar Surface Area: 58 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 59.6±3.0 dyne/cm
Molar Volume: 177.6±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-008  (Modified Grain method)
    Subcooled liquid VP: 4.96E-007 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):  9.716
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0175 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid
       Salicylic Acid-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.08E-010  atm-m3/mole
   Group Method:   3.79E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.748E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -7.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.131
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8675
   Biowin2 (Non-Linear Model)     :   0.9304
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6093  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3760  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4772
   Biowin6 (MITI Non-Linear Model):   0.2501
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3303
 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):  6.61E-005 Pa (4.96E-007 mm Hg)
  Log Koa (Koawin est  ): 12.131
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0454 
       Octanol/air (Koa) model:  0.332 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.621 
       Mackay model           :  0.784 
       Octanol/air (Koa) model:  0.964 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.6033 E-12 cm3/molecule-sec
      Half-Life =     2.968 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    35.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.702 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1496
      Log Koc:  3.175 

 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: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  8.08E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.143E+006  hours   (4.761E+004 days)
    Half-Life from Model Lake : 1.247E+007  hours   (5.194E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       0.0163          71.2         1000       
   Water     9.62            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  10.1            8.1e+003     0          
     Persistence Time: 2.03e+003 hr

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