ChemSpider 2D Image | Altenusin | C15H14O6

Altenusin

  • Molecular FormulaC15H14O6
  • Average mass290.268 Da
  • Monoisotopic mass290.079041 Da
  • ChemSpider ID5293666

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

[1,1'-Biphenyl]-2-carboxylic acid, 3,4',5'-trihydroxy-5-methoxy-2'-methyl- [ACD/Index Name]
3,4',5'-Trihydroxy-5-methoxy-2'-methyl[1,1'-biphenyl]-2-carboxylic acid
3,4',5'-Trihydroxy-5-methoxy-2'-methyl-2-biphenylcarbonsäure [German] [ACD/IUPAC Name]
3,4',5'-Trihydroxy-5-methoxy-2'-methyl-2-biphenylcarboxylic acid [ACD/IUPAC Name]
31186-12-6 [RN]
Acide 3,4',5'-trihydroxy-5-méthoxy-2'-méthyl-2-biphénylcarboxylique [French] [ACD/IUPAC Name]
Altenusin
Alutenusin
WM31322YA1
[1,1'-Biphenyl]-2-carboxylicacid, 3,4',5'-trihydroxy-5-methoxy-2'-methyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MS 341 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 491.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.9±3.0 kJ/mol
Flash Point: 185.3±22.2 °C
Index of Refraction: 1.661
Molar Refractivity: 74.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.26
ACD/LogD (pH 5.5): -0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 107 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 67.9±3.0 dyne/cm
Molar Volume: 202.8±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.36E-012  (Modified Grain method)
    Subcooled liquid VP: 3.63E-010 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):  170.9
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.607 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid
       Salicylic Acid-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.71E-019  atm-m3/mole
   Group Method:   5.87E-021  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.509E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -16.501  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.421
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3202
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6817  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5644  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6882
   Biowin6 (MITI Non-Linear Model):   0.5463
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6888
 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):  4.84E-008 Pa (3.63E-010 mm Hg)
  Log Koa (Koawin est  ): 19.421
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  62 
       Octanol/air (Koa) model:  6.47E+006 
   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 = 201.9056 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 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    :  2912
      Log Koc:  3.464 

 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: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  7.71E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.294E+015  hours   (5.391E+013 days)
    Half-Life from Model Lake : 1.411E+016  hours   (5.881E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       2.07e-008       1.27         1000       
   Water     13.2            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.251           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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