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ChemSpider 2D Image | R41207 | C13H10O3

R41207

  • Molecular FormulaC13H10O3
  • Average mass214.217 Da
  • Monoisotopic mass214.062988 Da
  • ChemSpider ID18409

More details:






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

223-121-2 [EINECS]
3739-38-6 [RN]
3-Phenoxybenzoesäure [German] [ACD/IUPAC Name]
3-Phenoxybenzoic acid [ACD/IUPAC Name]
Acide 3-phénoxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-phenoxy- [ACD/Index Name]
DH6293500
R41207
[3739-38-6]
3-​phenoxybenzoic acid
More...

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

69DC2655VH [DBID]
MFCD00002498 [DBID]
190276_ALDRICH [DBID]
46319_RIEDEL [DBID]
77708_FLUKA [DBID]
BRN 2105574 [DBID]
CBDivE_003261 [DBID]
Enamine_000396 [DBID]
MET758C_SUPELCO [DBID]
UNII:69DC2655VH [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 372.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.4±3.0 kJ/mol
Flash Point: 145.7±16.7 °C
Index of Refraction: 1.608
Molar Refractivity: 59.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 14.95
ACD/KOC (pH 5.5): 87.52
ACD/LogD (pH 7.4): 0.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.30
Polar Surface Area: 47 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 172.6±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) =  3.93
    Log Kow (Exper. database match) =  3.91
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.16E-006  (Modified Grain method)
    MP  (exp database):  149-150 deg C
    Subcooled liquid VP: 5.76E-005 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):  16.91
       log Kow used: 3.91 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.526 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 :   2.37E-009  atm-m3/mole
   Group Method:   2.39E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.267E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (exp database)
  Log Kaw used:  -7.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.924
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0824
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7775  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6284  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7210
   Biowin6 (MITI Non-Linear Model):   0.7668
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6390
 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):  0.00768 Pa (5.76E-005 mm Hg)
  Log Koa (Koawin est  ): 10.924
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000391 
       Octanol/air (Koa) model:  0.0206 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0139 
       Mackay model           :  0.0303 
       Octanol/air (Koa) model:  0.622 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.7827 E-12 cm3/molecule-sec
      Half-Life =     1.577 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.923 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0221 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  225
      Log Koc:  2.352 

 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: 3.91 (expkow database)

 Volatilization from Water:
    Henry LC:  2.39E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.585E+005  hours   (1.494E+004 days)
    Half-Life from Model Lake : 3.912E+006  hours   (1.63E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       0.0413          37.8         1000       
   Water     15.9            360          1000       
   Soil      82.4            720          1000       
   Sediment  1.67            3.24e+003    0          
     Persistence Time: 785 hr




                    

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