ChemSpider 2D Image | 4'-Methoxy-4-biphenylol | C13H12O2

4'-Methoxy-4-biphenylol

  • Molecular FormulaC13H12O2
  • Average mass200.233 Da
  • Monoisotopic mass200.083725 Da
  • ChemSpider ID9206013

More details:

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

[1,1'-Biphenyl]-4-ol, 4'-methoxy- [ACD/Index Name]
4'-Methoxy-4-biphenylol [German] [ACD/IUPAC Name]
4'-Methoxy-4-biphenylol [ACD/IUPAC Name]
4'-Méthoxy-4-biphénylol [French] [ACD/IUPAC Name]
4'-Methoxybiphenyl-4-ol
[1,1'-Biphenyl]-4-ol,4'-methoxy-
[16881-71-3] [RN]
16881-71-3 [RN]
2-(2-Iodophenyl)-N,N-dimethylacetamide [ACD/IUPAC Name]
4-(4-methoxyphenyl)phenol
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 344.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.2±3.0 kJ/mol
Flash Point: 195.3±8.1 °C
Index of Refraction: 1.585
Molar Refractivity: 59.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 164.25
ACD/KOC (pH 5.5): 1341.11
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 163.28
ACD/KOC (pH 7.4): 1333.19
Polar Surface Area: 29 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 177.1±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.35E-006  (Modified Grain method)
    Subcooled liquid VP: 5.28E-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):  225.1
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  173.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-009  atm-m3/mole
   Group Method:   4.25E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.603E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -6.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8999
   Biowin2 (Non-Linear Model)     :   0.9652
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7549  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6757  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4420
   Biowin6 (MITI Non-Linear Model):   0.3862
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2518
 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):  0.00704 Pa (5.28E-005 mm Hg)
  Log Koa (Koawin est  ): 10.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000426 
       Octanol/air (Koa) model:  0.0054 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0152 
       Mackay model           :  0.033 
       Octanol/air (Koa) model:  0.301 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.1410 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.198 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0241 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7206
      Log Koc:  3.858 

 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 = 1.885 (BCF = 76.81)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.95E+004  hours   (812.3 days)
    Half-Life from Model Lake : 2.128E+005  hours   (8866 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       0.328           6.4          1000       
   Water     20.9            360          1000       
   Soil      78.1            720          1000       
   Sediment  0.7             3.24e+003    0          
     Persistence Time: 570 hr

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