ChemSpider 2D Image | (+)-flavanone | C15H12O2

(+)-flavanone

  • Molecular FormulaC15H12O2
  • Average mass224.255 Da
  • Monoisotopic mass224.083725 Da
  • ChemSpider ID600393

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(+)-flavanone
(2R)-2-Phenyl-2,3-dihydro-4H-chromen-4-on [German] [ACD/IUPAC Name]
(2R)-2-Phenyl-2,3-dihydro-4H-chromen-4-one [ACD/IUPAC Name]
(2R)-2-Phényl-2,3-dihydro-4H-chromén-4-one [French] [ACD/IUPAC Name]
27439-12-9 [RN]
4H-1-Benzopyran-4-one, 2,3-dihydro-2-phenyl-, (2R)- [ACD/Index Name]
(+)-(R)-2,3-dihydro-2-phenyl-4H-1-benzopyran
(2R)-2-phenyl-4-chromanone
(2R)-2-phenylchroman-4-one
(2R)-flavanone
More...

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

86J2CJ48SY [DBID]
5379357; 85289 [DBID]
C02099 [DBID]
CHEBI:15606 [DBID]
CHEBI:36105 [DBID]
UNII:86J2CJ48SY [DBID]
UNII-86J2CJ48SY [DBID]
ZINC00058113 [DBID]
ZINC00058114 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 386.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.5±3.0 kJ/mol
Flash Point: 181.9±21.4 °C
Index of Refraction: 1.603
Molar Refractivity: 64.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 264.04
ACD/KOC (pH 5.5): 1883.83
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 264.04
ACD/KOC (pH 7.4): 1883.83
Polar Surface Area: 26 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 188.0±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) =  3.28
    Log Kow (Exper. database match) =  3.14
       Exper. Ref:  Beyeler,S et al. (1988)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.06E-005  (Modified Grain method)
    MP  (exp database):  77 deg C
    Subcooled liquid VP: 9.53E-005 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):  68.01
       log Kow used: 3.14 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.785 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.328E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (exp database)
  Log Kaw used:  -6.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.212
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9076
   Biowin2 (Non-Linear Model)     :   0.9683
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6450  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5840  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4419
   Biowin6 (MITI Non-Linear Model):   0.4472
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1054
 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):  0.0127 Pa (9.53E-005 mm Hg)
  Log Koa (Koawin est  ): 9.212
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000236 
       Octanol/air (Koa) model:  0.0004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00846 
       Mackay model           :  0.0185 
       Octanol/air (Koa) model:  0.031 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.2430 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.802 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0135 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1476
      Log Koc:  3.169 

 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 = 0.878 (BCF = 7.547)
       log Kow used: 3.14 (expkow database)

 Volatilization from Water:
    Henry LC:  2.07E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.236E+004  hours   (1765 days)
    Half-Life from Model Lake : 4.622E+005  hours   (1.926E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       0.0784          3.6          1000       
   Water     15.7            900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  0.489           8.1e+003     0          
     Persistence Time: 1.32e+003 hr

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