ChemSpider 2D Image | DJ2981225 | C9H8O2

DJ2981225

  • Molecular FormulaC9H8O2
  • Average mass148.159 Da
  • Monoisotopic mass148.052429 Da
  • ChemSpider ID61418

More details:






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

2,3-Dihydro-1-benzopyran-4-one
2,3-Dihydro-4-benzopyranone
2,3-Dihydro-4H-chromen-4-on [German] [ACD/IUPAC Name]
2,3-Dihydro-4H-chromen-4-one [ACD/IUPAC Name]
2,3-Dihydro-4H-chromén-4-one [French] [ACD/IUPAC Name]
207-736-3 [EINECS]
491-37-2 [RN]
4-Chromanone
4H-1-Benzopyran-4-one, 2,3-dihydro- [ACD/Index Name]
chroman-4-one
More...

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

MFCD00006840 [DBID]
122351_ALDRICH [DBID]
27073_FLUKA [DBID]
AB-131/40347218 [DBID]
CCRIS 4693 [DBID]
NSC174058 [DBID]
ZINC00057736 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Cream crystalline low melting solid Indofine [17-076]
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A11242
  • Gas Chromatography
    • Retention Index (Kovats):

      1327 (estimated with error: 89) NIST Spectra mainlib_233407, replib_261742, replib_4492
      1390 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1.8 m; Column type: Packed; Start T: 170 C; CAS no: 491372; Active phase: Apiezon L; Carrier gas: N2; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Arruda, A.C.; Heinzen, V.E.F.; Yunes, R.A., Relationship between Kovats retention indices and molecular connectivity indices of tetralones, coumarins and structurally related compounds, J. Chromatogr., 630, 1993, 251-256.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 253.2±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.1±3.0 kJ/mol
Flash Point: 128.4±15.3 °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: 1.99
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 13.34
ACD/KOC (pH 5.5): 222.31
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 13.34
ACD/KOC (pH 7.4): 222.31
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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0133  (Modified Grain method)
    MP  (exp database):  36.5 deg C
    Subcooled liquid VP: 0.0169 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):  3060
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3414 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-007  atm-m3/mole
   Group Method:   9.74E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.473E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -4.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.620
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8157
   Biowin2 (Non-Linear Model)     :   0.9370
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7912  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6889  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6567
   Biowin6 (MITI Non-Linear Model):   0.7955
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0005
 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):  2.25 Pa (0.0169 mm Hg)
  Log Koa (Koawin est  ): 6.620
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.33E-006 
       Octanol/air (Koa) model:  1.02E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.81E-005 
       Mackay model           :  0.000106 
       Octanol/air (Koa) model:  8.19E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.2745 E-12 cm3/molecule-sec
      Half-Life =     0.242 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.899 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.73E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.06
      Log Koc:  1.592 

 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 = -0.276 (BCF = 0.5302)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  9.74E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      732.9  hours   (30.54 days)
    Half-Life from Model Lake :       8098  hours   (337.4 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.674           5.8          1000       
   Water     36.4            360          1000       
   Soil      62.8            720          1000       
   Sediment  0.0939          3.24e+003    0          
     Persistence Time: 393 hr




                    

Click to predict properties on the Chemicalize site






Advertisement