ChemSpider 2D Image | Cotoin | C14H12O4

Cotoin

  • Molecular FormulaC14H12O4
  • Average mass244.243 Da
  • Monoisotopic mass244.073563 Da
  • ChemSpider ID9768

More details:

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

(2,6-Dihydroxy-4-methoxyphenyl)(phenyl)methanon [German] [ACD/IUPAC Name]
(2,6-Dihydroxy-4-methoxyphenyl)(phenyl)methanone [ACD/IUPAC Name]
(2,6-Dihydroxy-4-méthoxyphényl)(phényl)méthanone [French] [ACD/IUPAC Name]
(2,6-Dihydroxy-4-methoxyphenyl)phenylmethanone
479-21-0 [RN]
Cotoin
Methanone, (2,6-dihydroxy-4-methoxyphenyl)phenyl- [ACD/Index Name]
Z8618Z93DA
(2,6-dihydroxy-4-methoxyphenyl)-phenylmethanone
(2,6-dihydroxy-4-methoxy-phenyl)-phenyl-methanone
More...

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

BRN 1981817 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 402.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.9±3.0 kJ/mol
Flash Point: 153.3±22.2 °C
Index of Refraction: 1.624
Molar Refractivity: 66.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 626.71
ACD/KOC (pH 5.5): 3466.65
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 175.23
ACD/KOC (pH 7.4): 969.30
Polar Surface Area: 67 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 55.2±3.0 dyne/cm
Molar Volume: 188.4±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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.33E-008  (Modified Grain method)
    MP  (exp database):  130.5 deg C
    Subcooled liquid VP: 4.93E-007 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):  52.73
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14194 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.639E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -7.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.914
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1297
   Biowin2 (Non-Linear Model)     :   0.9930
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7136  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6345  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4849
   Biowin6 (MITI Non-Linear Model):   0.3700
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2543
 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):  6.57E-005 Pa (4.93E-007 mm Hg)
  Log Koa (Koawin est  ): 10.914
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0456 
       Octanol/air (Koa) model:  0.0201 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.622 
       Mackay model           :  0.785 
       Octanol/air (Koa) model:  0.617 

 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): 0.704 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2096
      Log Koc:  3.321 

 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 = 1.403 (BCF = 25.27)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.645E+005  hours   (1.935E+004 days)
    Half-Life from Model Lake : 5.067E+006  hours   (2.111E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       0.0181          1.28         1000       
   Water     13.2            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  2.04            8.1e+003     0          
     Persistence Time: 1.51e+003 hr

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