ChemSpider 2D Image | terphenyllin | C20H18O5

terphenyllin

  • Molecular FormulaC20H18O5
  • Average mass338.354 Da
  • Monoisotopic mass338.115417 Da
  • ChemSpider ID90750

More details:

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

[1,1':4',1''-Terphenyl]-2',4,4''-triol, 3',6'-dimethoxy- [ACD/Index Name]
3',6'-Dimethoxy-1,1':4',1''-terphenyl-2',4,4''-triol [ACD/IUPAC Name]
3',6'-Dimethoxy-1,1':4',1''-terphenyl-2',4,4''-triol [German] [ACD/IUPAC Name]
3',6'-Diméthoxy-1,1':4',1''-terphényl-2',4,4''-triol [French] [ACD/IUPAC Name]
52452-60-5 [RN]
terphenyllin
(1,1':4',1''-Terphenyl)-2',4,4''-triol, 3',6'-dimethoxy- (9CI)
2,5-BIS(4-HYDROXYPHENYL)-3,6-DIMETHOXYPHENOL
3',6'-dimethoxy-[1,1':4',1''-terphenyl]-2',4,4''-triol
JSR23Q1DOZ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 299114 [DBID]
NSC299114 [DBID]
  • Miscellaneous

    • Chemical Class:

      A <ital>para</ital>-terphenyl that is 1,1<apostrophe/>:4<apostrophe/>,1<apostrophe/><apostrophe/>-terphenyl substituted by methoxy groups at positions 3' and 6' and hydroxy groups at positions 2<apost rophe/>, 4 and 4<apostrophe/><apostrophe/>. It has been isolated from <ital>Aspergillus taichungensis</ital>. ChEBI CHEBI:67537
      A para-terphenyl that is 1,1':4',1''-terphenyl substituted by methoxy groups at positions 3' and 6' and hydroxy groups at positions 2<apost; rophe/>, 4 and 4''. It has been isolated from Aspergillus t aichungensis. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67537

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

Density: 1.3±0.1 g/cm3
Boiling Point: 499.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.7±3.0 kJ/mol
Flash Point: 255.7±28.7 °C
Index of Refraction: 1.636
Molar Refractivity: 94.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.02
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 92.71
ACD/KOC (pH 5.5): 890.04
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 79.16
ACD/KOC (pH 7.4): 759.92
Polar Surface Area: 79 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 53.6±3.0 dyne/cm
Molar Volume: 263.3±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.53E-013  (Modified Grain method)
    Subcooled liquid VP: 5.46E-011 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):  10.91
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8765 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-019  atm-m3/mole
   Group Method:   4.15E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.441E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -17.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1977
   Biowin2 (Non-Linear Model)     :   0.9956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5043  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6329  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3634
   Biowin6 (MITI Non-Linear Model):   0.1180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4163
 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):  7.28E-009 Pa (5.46E-011 mm Hg)
  Log Koa (Koawin est  ): 21.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  412 
       Octanol/air (Koa) model:  4.7E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.0792 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.519E+005
      Log Koc:  5.742 

 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 = 2.369 (BCF = 234.1)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-017 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.595E+013  hours   (1.081E+012 days)
    Half-Life from Model Lake : 2.831E+014  hours   (1.18E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       7.37e-006       1.27         1000       
   Water     11              900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  2.52            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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