ChemSpider 2D Image | 5'-Methoxy-1,1':4',1''-terphenyl-2',3'-diol | C19H16O3

5'-Methoxy-1,1':4',1''-terphenyl-2',3'-diol

  • Molecular FormulaC19H16O3
  • Average mass292.328 Da
  • Monoisotopic mass292.109955 Da
  • ChemSpider ID146914

More details:

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

[1,1':4',1''-Terphenyl]-2',3'-diol, 5'-methoxy- [ACD/Index Name]
5'-Methoxy-1,1':4',1''-terphenyl-2',3'-diol [ACD/IUPAC Name]
5'-Methoxy-1,1':4',1''-terphenyl-2',3'-diol [German] [ACD/IUPAC Name]
5'-Méthoxy-1,1':4',1''-terphényl-2',3'-diol [French] [ACD/IUPAC Name]
(1,1':4',1''-Terphenyl)-2',3'-diol, 5'-methoxy-
(p-Terphenyl)-2',3'-diol, 5'-methoxy-
(p-Terphenyl)-2',3'-diol, 5'-methoxy- (8CI)
20958-04-7 [RN]
23843-88-1 [RN]
5'-Methoxy-(p-terphenyl)-2',3'-diol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 3062015 [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: 469.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 238.0±28.7 °C
Index of Refraction: 1.632
Molar Refractivity: 85.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 487.20
ACD/KOC (pH 5.5): 2920.37
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 479.20
ACD/KOC (pH 7.4): 2872.39
Polar Surface Area: 50 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 50.1±3.0 dyne/cm
Molar Volume: 240.9±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.91E-011  (Modified Grain method)
    Subcooled liquid VP: 2.86E-009 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):  5.621
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5123 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-014  atm-m3/mole
   Group Method:   4.15E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.676E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -12.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.721
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2281
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6518  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5922  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2569
   Biowin6 (MITI Non-Linear Model):   0.0934
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4826
 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):  3.81E-007 Pa (2.86E-009 mm Hg)
  Log Koa (Koawin est  ): 16.721
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.87 
       Octanol/air (Koa) model:  1.29E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.1096 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.787E+005
      Log Koc:  5.680 

 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 = 2.874 (BCF = 748.1)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.412E+009  hours   (1.005E+008 days)
    Half-Life from Model Lake : 2.631E+010  hours   (1.096E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       0.00112         1.28         1000       
   Water     9.71            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  10              8.1e+003     0          
     Persistence Time: 2.01e+003 hr

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