ChemSpider 2D Image | Phyllodulcin | C9H8O2

Phyllodulcin

  • Molecular FormulaC9H8O2
  • Average mass148.159 Da
  • Monoisotopic mass148.052429 Da
  • ChemSpider ID70798

More details:

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

1H-2-Benzopyran-1-one, 3,4-dihydro- [ACD/Index Name]
225-179-4 [EINECS]
3,4-Dihydro-1H-isochromen-1-on [German] [ACD/IUPAC Name]
3,4-Dihydro-1H-isochromen-1-one [ACD/IUPAC Name]
3,4-Dihydro-1H-isochromén-1-one [French] [ACD/IUPAC Name]
3,4-dihydroisocoumarin
4702-34-5 [RN]
480-46-6 [RN]
Dihydroisocoumarin
isochroman-1-one
More...

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

994Y8F08R6 [DBID]
CCRIS 4693 [DBID]
UNII:994Y8F08R6 [DBID]
UNII-994Y8F08R6 [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: 320.8±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.3±3.0 kJ/mol
Flash Point: 132.1±22.2 °C
Index of Refraction: 1.562
Molar Refractivity: 40.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.33
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 14.21
ACD/KOC (pH 5.5): 232.64
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 14.21
ACD/KOC (pH 7.4): 232.64
Polar Surface Area: 26 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 123.8±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) =  1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00259  (Modified Grain method)
    Subcooled liquid VP: 0.00354 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):  7223
       log Kow used: 1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1085.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-005  atm-m3/mole
   Group Method:   2.34E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.990E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (KowWin est)
  Log Kaw used:  -3.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9059
   Biowin2 (Non-Linear Model)     :   0.9962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9371  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7944  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6120
   Biowin6 (MITI Non-Linear Model):   0.7836
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3844
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.472 Pa (0.00354 mm Hg)
  Log Koa (Koawin est  ): 4.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.36E-006 
       Octanol/air (Koa) model:  5.77E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00023 
       Mackay model           :  0.000508 
       Octanol/air (Koa) model:  4.61E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.5532 E-12 cm3/molecule-sec
      Half-Life =     2.349 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.190 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000369 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  149.2
      Log Koc:  2.174 

 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 = 0.228 (BCF = 1.691)
       log Kow used: 1.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      305.8  hours   (12.74 days)
    Half-Life from Model Lake :       3438  hours   (143.3 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.95            56.4         1000       
   Water     40.4            360          1000       
   Soil      55.6            720          1000       
   Sediment  0.0853          3.24e+003    0          
     Persistence Time: 385 hr

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