ChemSpider 2D Image | 4-(4-Biphenylyl)-3-hydroxybutanoic acid | C16H16O3

4-(4-Biphenylyl)-3-hydroxybutanoic acid

  • Molecular FormulaC16H16O3
  • Average mass256.296 Da
  • Monoisotopic mass256.109955 Da
  • ChemSpider ID167345

More details:






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

[1,1'-Biphenyl]-4-butanoic acid, β-hydroxy- [ACD/Index Name]
4-(4-Biphenylyl)-3-hydroxybutanoic acid [ACD/IUPAC Name]
4-(4-Biphenylyl)-3-hydroxybutansäure [German] [ACD/IUPAC Name]
4-(Biphenyl-4-yl)-3-hydroxybutanoic acid
Acide 4-(4-biphénylyl)-3-hydroxybutanoïque [French] [ACD/IUPAC Name]
(1,1'-Biphenyl)-4-butanoic acid, β-hydroxy-
4-([1,1'-Biphenyl]-4-yl)-3-hydroxybutanoic acid
4-(p-biphenylyl)-3-hydroxybutyric acid
6845-17-6 [RN]
79859-42-0 [RN]

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

Bdh 7538 [DBID]
Bdh-7538 [DBID]
Bhd 7538 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 459.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.8±3.0 kJ/mol
Flash Point: 245.6±23.8 °C
Index of Refraction: 1.598
Molar Refractivity: 72.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 2.51
ACD/KOC (pH 5.5): 29.25
ACD/LogD (pH 7.4): -0.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 58 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 213.1±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.18E-010  (Modified Grain method)
    Subcooled liquid VP: 1.75E-008 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):  478.3
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  376.83 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 :   2.19E-013  atm-m3/mole
   Group Method:   1.86E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.357E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -11.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.048
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0397
   Biowin2 (Non-Linear Model)     :   0.9709
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1045  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9293  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3089
   Biowin6 (MITI Non-Linear Model):   0.1903
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2533
 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):  2.33E-006 Pa (1.75E-008 mm Hg)
  Log Koa (Koawin est  ): 14.048
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29 
       Octanol/air (Koa) model:  27.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.4572 E-12 cm3/molecule-sec
      Half-Life =     0.523 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.274 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  164.8
      Log Koc:  2.217 

 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: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.039E+010  hours   (2.1E+009 days)
    Half-Life from Model Lake : 5.497E+011  hours   (2.291E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       1.96e-005       12.5         1000       
   Water     16.9            360          1000       
   Soil      82.8            720          1000       
   Sediment  0.282           3.24e+003    0          
     Persistence Time: 774 hr




                    

Click to predict properties on the Chemicalize site






Advertisement