ChemSpider 2D Image | Daphnoretin | C19H12O7

Daphnoretin

  • Molecular FormulaC19H12O7
  • Average mass352.294 Da
  • Monoisotopic mass352.058289 Da
  • ChemSpider ID4444756

More details:

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

2034-69-7 [RN]
2H-1-Benzopyran-2-one, 7-hydroxy-6-methoxy-3-[(2-oxo-2H-1-benzopyran-7-yl)oxy]- [ACD/Index Name]
7-Hydroxy-6-methoxy-3-[(2-oxo-2H-chromen-7-yl)oxy]-2H-chromen-2-on [German] [ACD/IUPAC Name]
7-Hydroxy-6-methoxy-3-[(2-oxo-2H-chromen-7-yl)oxy]-2H-chromen-2-one [ACD/IUPAC Name]
7-Hydroxy-6-méthoxy-3-[(2-oxo-2H-chromén-7-yl)oxy]-2H-chromén-2-one [French] [ACD/IUPAC Name]
Daphnoretin [Wiki]
Thymelol
[2034-69-7] [RN]
1A7Q3KY3LH
2H-1-Benzopyran-2-one, 7-hydroxy-6-methoxy-3-((2-oxo-2H-1-benzopyran-7-yl)oxy)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS071129 [DBID]
AIDS-071129 [DBID]
BRN 1299325 [DBID]
C09216 [DBID]
MLS000574856 [DBID]
NCGC00017271-01 [DBID]
NSC 291852 [DBID]
NSC291852 [DBID]
SMR000156224 [DBID]
TimTec1_001767 [DBID]
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 639.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.9±3.0 kJ/mol
Flash Point: 237.8±25.0 °C
Index of Refraction: 1.675
Molar Refractivity: 88.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 75.38
ACD/KOC (pH 5.5): 765.90
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 43.52
ACD/KOC (pH 7.4): 442.23
Polar Surface Area: 91 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 66.5±3.0 dyne/cm
Molar Volume: 234.7±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) =  1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.88E-013  (Modified Grain method)
    Subcooled liquid VP: 8.23E-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):  538.5
       log Kow used: 1.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1901.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Phenols
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.44E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.340E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (KowWin est)
  Log Kaw used:  -10.517  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.747
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8285
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6906  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9044  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6664
   Biowin6 (MITI Non-Linear Model):   0.3503
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4697
 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):  1.1E-008 Pa (8.23E-011 mm Hg)
  Log Koa (Koawin est  ): 11.747
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  273 
       Octanol/air (Koa) model:  0.137 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.916 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 252.4974 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.508 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.720000 E-17 cm3/molecule-sec
      Half-Life =     0.308 Days (at 7E11 mol/cm3)
      Half-Life =      7.394 Hrs
   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    :  349.2
      Log Koc:  2.543 

 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 = 0.244 (BCF = 1.754)
       log Kow used: 1.23 (estimated)

 Volatilization from Water:
    Henry LC:  7.44E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.477E+009  hours   (6.154E+007 days)
    Half-Life from Model Lake : 1.611E+010  hours   (6.714E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.0437          0.894        1000       
   Water     42.7            900          1000       
   Soil      57.2            1.8e+003     1000       
   Sediment  0.0958          8.1e+003     0          
     Persistence Time: 758 hr

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