ChemSpider 2D Image | (R)-Sativanone | C17H16O5

(R)-Sativanone

  • Molecular FormulaC17H16O5
  • Average mass300.306 Da
  • Monoisotopic mass300.099762 Da
  • ChemSpider ID4478988

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(R)-Sativanone
(3R)-3-(2,4-Dimethoxyphenyl)-7-hydroxy-2,3-dihydro-4H-chromen-4-on [German] [ACD/IUPAC Name]
(3R)-3-(2,4-Dimethoxyphenyl)-7-hydroxy-2,3-dihydro-4H-chromen-4-one [ACD/IUPAC Name]
(3R)-3-(2,4-Diméthoxyphényl)-7-hydroxy-2,3-dihydro-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 3-(2,4-dimethoxyphenyl)-2,3-dihydro-7-hydroxy-, (3R)- [ACD/Index Name]
70561-31-8 [RN]
Sativanone
(3R)-3-(2,4-dimethoxyphenyl)-7-hydroxy-2,3-dihydrochromen-4-one

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

Density: 1.3±0.1 g/cm3
Boiling Point: 520.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.4±3.0 kJ/mol
Flash Point: 194.4±23.6 °C
Index of Refraction: 1.597
Molar Refractivity: 79.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 125.20
ACD/KOC (pH 5.5): 1102.20
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 82.96
ACD/KOC (pH 7.4): 730.41
Polar Surface Area: 65 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 234.4±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.76E-009  (Modified Grain method)
    Subcooled liquid VP: 1.7E-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):  138.4
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  166.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.52E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.074E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -12.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.472
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1776
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3202  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5948  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6465
   Biowin6 (MITI Non-Linear Model):   0.5998
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1259
 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):  2.27E-005 Pa (1.7E-007 mm Hg)
  Log Koa (Koawin est  ): 15.472
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.132 
       Octanol/air (Koa) model:  728 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.827 
       Mackay model           :  0.914 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 229.1116 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.560 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.87 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5547
      Log Koc:  3.744 

 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 = 0.738 (BCF = 5.466)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  7.52E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.349E+011  hours   (5.622E+009 days)
    Half-Life from Model Lake : 1.472E+012  hours   (6.133E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       4.31e-007       1.12         1000       
   Water     13              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.271           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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