ChemSpider 2D Image | 3-Hydroxy-2,3,7-trimethoxy-2-(4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one | C19H20O7

3-Hydroxy-2,3,7-trimethoxy-2-(4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one

  • Molecular FormulaC19H20O7
  • Average mass360.358 Da
  • Monoisotopic mass360.120911 Da
  • ChemSpider ID233498

More details:

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

3-Hydroxy-2,3,7-trimethoxy-2-(4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-on [German] [ACD/IUPAC Name]
3-Hydroxy-2,3,7-trimethoxy-2-(4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one [ACD/IUPAC Name]
3-Hydroxy-2,3,7-triméthoxy-2-(4-méthoxyphényl)-2,3-dihydro-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2,3-dihydro-3-hydroxy-2,3,7-trimethoxy-2-(4-methoxyphenyl)- [ACD/Index Name]
1808-02-2 [RN]
18171-74-9 [RN]
3-Hydroxy-2,3,7-trimethoxy-2-(4-methoxyphenyl)chroman-4-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL483635/
NSC-102036

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

AIDS126230 [DBID]
AIDS-126230 [DBID]
NSC 102036 [DBID]
NSC102036 [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: 537.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.7±3.0 kJ/mol
Flash Point: 191.8±23.6 °C
Index of Refraction: 1.597
Molar Refractivity: 92.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 74.53
ACD/KOC (pH 5.5): 761.70
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 72.95
ACD/KOC (pH 7.4): 745.61
Polar Surface Area: 83 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 56.0±5.0 dyne/cm
Molar Volume: 270.4±5.0 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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-011  (Modified Grain method)
    Subcooled liquid VP: 1.6E-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):  5.955
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  558.83 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.911E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -12.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0840
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7644  (months      )
   Biowin4 (Primary Survey Model) :   3.2106  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5408
   Biowin6 (MITI Non-Linear Model):   0.1717
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1910
 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):  2.13E-007 Pa (1.6E-009 mm Hg)
  Log Koa (Koawin est  ): 16.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.1 
       Octanol/air (Koa) model:  6.32E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.4584 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 1.584 (BCF = 38.34)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.02E+011  hours   (4.249E+009 days)
    Half-Life from Model Lake : 1.112E+012  hours   (4.635E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       3.67e-005       1.26         1000       
   Water     8.42            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  2.92            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

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