ChemSpider 2D Image | VO2080000 | C7H5ClO3

VO2080000

  • Molecular FormulaC7H5ClO3
  • Average mass172.566 Da
  • Monoisotopic mass171.992722 Da
  • ChemSpider ID9075

More details:

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

206-283-9 [EINECS]
321-14-2 [RN]
5-Chlor-2-hydroxybenzoesäure [German] [ACD/IUPAC Name]
5-Chloro-2-hydroxybenzoic acid [ACD/IUPAC Name]
5-Chlorosalicyclic acid
5-chlorosalicylic acid
Acide 5-chloro-2-hydroxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 5-chloro-2-hydroxy- [ACD/Index Name]
J2YFG68VCZ
VO2080000
More...

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

MFCD00002457 [DBID]
AI3-22259 [DBID]
AIDS018045 [DBID]
AIDS-018045 [DBID]
BRN 2046665 [DBID]
C70908_ALDRICH [DBID]
CCRIS 4485 [DBID]
CCRIS 4693 [DBID]
NSC 30111 [DBID]
NSC30111 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 320.5±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.3±3.0 kJ/mol
Flash Point: 147.6±23.7 °C
Index of Refraction: 1.630
Molar Refractivity: 40.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.20
ACD/LogD (pH 7.4): 0.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 58 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 66.1±3.0 dyne/cm
Molar Volume: 112.3±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) =  2.89
    Log Kow (Exper. database match) =  3.09
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.01E-006  (Modified Grain method)
    MP  (exp database):  171.5 deg C
    Subcooled liquid VP: 0.000197 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):  522.2
       log Kow used: 3.09 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+004 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  922.99 mg/L
    Wat Sol (Exper. database match) =  10000.00
       Exper. Ref:  BEILSTEIN

 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 :   1.05E-008  atm-m3/mole
   Group Method:   4.77E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.613E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (exp database)
  Log Kaw used:  -6.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.457
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7756
   Biowin2 (Non-Linear Model)     :   0.8669
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7555  (weeks       )
   Biowin4 (Primary Survey Model) :   3.4809  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6708
   Biowin6 (MITI Non-Linear Model):   0.6499
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4938
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0263 Pa (0.000197 mm Hg)
  Log Koa (Koawin est  ): 9.457
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000114 
       Octanol/air (Koa) model:  0.000703 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00411 
       Mackay model           :  0.00905 
       Octanol/air (Koa) model:  0.0533 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.2630 E-12 cm3/molecule-sec
      Half-Life =     2.509 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.109 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00658 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.81
      Log Koc:  1.589 

 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: 3.09 (expkow database)

 Volatilization from Water:
    Henry LC:  1.05E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.325E+004  hours   (3052 days)
    Half-Life from Model Lake : 7.992E+005  hours   (3.33E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       0.175           60.2         1000       
   Water     17.1            360          1000       
   Soil      82.4            720          1000       
   Sediment  0.339           3.24e+003    0          
     Persistence Time: 751 hr

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