ChemSpider 2D Image | 4'-Methoxy-3-biphenylcarboxylic acid | C14H12O3

4'-Methoxy-3-biphenylcarboxylic acid

  • Molecular FormulaC14H12O3
  • Average mass228.243 Da
  • Monoisotopic mass228.078644 Da
  • ChemSpider ID1096095

More details:

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

[1,1'-Biphenyl]-3-carboxylic acid, 4'-methoxy- [ACD/Index Name]
3-Biphenyl-(4'-methoxy)carboxylic acid
4'-Methoxy-[1,1'-biphenyl]-3-carboxylic acid
4'-Methoxy-3-biphenylcarbonsäure [German] [ACD/IUPAC Name]
4'-Methoxy-3-biphenylcarboxylic acid [ACD/IUPAC Name]
4'-methoxybiphenyl-3-carboxylic acid
725-05-3 [RN]
Acide 4'-méthoxy-3-biphénylcarboxylique [French] [ACD/IUPAC Name]
(4-(aminomethyl)phenyl)boronic acid
[725-05-3] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A4074/0173613 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 424.6±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.6±3.0 kJ/mol
Flash Point: 164.9±20.3 °C
Index of Refraction: 1.589
Molar Refractivity: 64.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 17.81
ACD/KOC (pH 5.5): 112.26
ACD/LogD (pH 7.4): 0.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.27
Polar Surface Area: 47 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 46.5±3.0 dyne/cm
Molar Volume: 191.3±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.51E-007  (Modified Grain method)
    Subcooled liquid VP: 1.39E-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):  20.72
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9477 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 :   4.93E-010  atm-m3/mole
   Group Method:   2.94E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.233E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -7.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.416
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9477
   Biowin2 (Non-Linear Model)     :   0.9883
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7245  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6033  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6715
   Biowin6 (MITI Non-Linear Model):   0.6648
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4367
 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):  0.00185 Pa (1.39E-005 mm Hg)
  Log Koa (Koawin est  ): 11.416
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00162 
       Octanol/air (Koa) model:  0.064 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0552 
       Mackay model           :  0.115 
       Octanol/air (Koa) model:  0.837 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.6361 E-12 cm3/molecule-sec
      Half-Life =     0.606 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.278 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0849 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  389.7
      Log Koc:  2.591 

 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: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.009E+005  hours   (1.254E+004 days)
    Half-Life from Model Lake : 3.282E+006  hours   (1.368E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       0.0219          14.6         1000       
   Water     11.6            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.41            8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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