ChemSpider 2D Image | 3-Phenylsalicylic acid | C13H10O3

3-Phenylsalicylic acid

  • Molecular FormulaC13H10O3
  • Average mass214.217 Da
  • Monoisotopic mass214.062988 Da
  • ChemSpider ID8983

More details:

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

[1,1'-Biphenyl]-3-carboxylic acid, 2-hydroxy- [ACD/Index Name]
206-148-4 [EINECS]
2-Hydroxy-3-biphenylcarbonsäure [German] [ACD/IUPAC Name]
2-Hydroxy-3-biphenylcarboxylic acid [ACD/IUPAC Name]
2-Hydroxybiphenyl-3-carboxylic acid
304-06-3 [RN]
3-Phenylsalicylic acid
Acide 2-hydroxy-3-biphénylcarboxylique [French] [ACD/IUPAC Name]
MFCD00020257 [MDL number]
(1,1'-Biphenyl)-3-carboxylic acid, 2-hydroxy-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3327W9W36P [DBID]
AI3-17391 [DBID]
BRN 2693467 [DBID]
NSC 109101 [DBID]
NSC109101 [DBID]
NSC1886 [DBID]
USAF DO-59 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 393.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.8±3.0 kJ/mol
Flash Point: 205.7±22.4 °C
Index of Refraction: 1.640
Molar Refractivity: 59.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 0.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.51
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.42
Polar Surface Area: 58 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 58.3±3.0 dyne/cm
Molar Volume: 165.7±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.18E-008  (Modified Grain method)
    MP  (exp database):  186.5 deg C
    Subcooled liquid VP: 1.55E-006 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):  52.95
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.263 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 :   1.09E-009  atm-m3/mole
   Group Method:   4.45E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.693E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -7.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.361
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0663
   Biowin2 (Non-Linear Model)     :   0.9939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8920  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5910  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5818
   Biowin6 (MITI Non-Linear Model):   0.5587
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6371
 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):  0.000207 Pa (1.55E-006 mm Hg)
  Log Koa (Koawin est  ): 11.361
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0145 
       Octanol/air (Koa) model:  0.0564 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.344 
       Mackay model           :  0.537 
       Octanol/air (Koa) model:  0.818 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.8631 E-12 cm3/molecule-sec
      Half-Life =     0.832 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.978 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.441 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  923.9
      Log Koc:  2.966 

 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: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.862E+005  hours   (3.276E+004 days)
    Half-Life from Model Lake : 8.577E+006  hours   (3.574E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.0427          20           1000       
   Water     15.9            360          1000       
   Soil      82              720          1000       
   Sediment  2.06            3.24e+003    0          
     Persistence Time: 783 hr

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