ChemSpider 2D Image | Isochroman | C9H10O

Isochroman

  • Molecular FormulaC9H10O
  • Average mass134.175 Da
  • Monoisotopic mass134.073166 Da
  • ChemSpider ID86899

More details:






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

1H-2-Benzopyran, 3,4-dihydro- [ACD/Index Name]
207-774-0 [EINECS]
3,4-Dihydro-1H-isochromen [German] [ACD/IUPAC Name]
3,4-Dihydro-1H-isochromene [ACD/IUPAC Name]
3,4-Dihydro-1H-isochromène [French] [ACD/IUPAC Name]
493-05-0 [RN]
Isochroman
isochromane
MFCD00006913 [MDL number]
"3,4-DIHYDRO-1H-2-BENZOPYRAN"
More...

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

CCRIS 4693 [DBID]
CHEBI:33225 [DBID]
I15807_ALDRICH [DBID]
NSC63362 [DBID]
ZINC01691582 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-45334]
    • Safety:

      20/21/22 Novochemy [NC-45334]
      20/21/36/37/39 Novochemy [NC-45334]
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A12566
      GHS07; GHS09 Novochemy [NC-45334]
      H332; H403 Novochemy [NC-45334]
      Irritant SynQuest 2H10-1-X8, 63156
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-45334]
      R52/1492 Novochemy [NC-45334]
      Warning Novochemy [NC-45334]
  • Gas Chromatography
    • Retention Index (Kovats):

      1155 (estimated with error: 68) NIST Spectra mainlib_108120, replib_230894
      1184.8 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 20 m; Column type: Capillary; Start T: 160 C; CAS no: 493050; Active phase: OV-1; Data type: Kovats RI; Authors: Meusinger, R.; Engewald, W., Struktur - Retentionsbeziehungen von stereoisomeren methylsubstituierten Isochromanen in der Gaschromatographie, J. Prakt. Chem., 333(6), 1991, 835-840.) NIST Spectra nist ri
      1751.1 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.3 mm; Column length: 100 m; Column type: Capillary; Start T: 160 C; CAS no: 493050; Active phase: Polyethylene Glycol; Data type: Kovats RI; Authors: Meusinger, R.; Engewald, W., Struktur - Retentionsbeziehungen von stereoisomeren methylsubstituierten Isochromanen in der Gaschromatographie, J. Prakt. Chem., 333(6), 1991, 835-840.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1151 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 493050; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 228.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.6±3.0 kJ/mol
Flash Point: 65.6±0.0 °C
Index of Refraction: 1.541
Molar Refractivity: 40.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 52.50
ACD/KOC (pH 5.5): 592.81
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 52.50
ACD/KOC (pH 7.4): 592.81
Polar Surface Area: 9 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 127.3±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  207.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  4.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.252  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1148
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1720.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-005  atm-m3/mole
   Group Method:   8.29E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.876E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -2.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.068
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3910
   Biowin2 (Non-Linear Model)     :   0.1482
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8191  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5759  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2556
   Biowin6 (MITI Non-Linear Model):   0.2715
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0520
 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):  30.9 Pa (0.232 mm Hg)
  Log Koa (Koawin est  ): 5.068
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.7E-008 
       Octanol/air (Koa) model:  2.87E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.5E-006 
       Mackay model           :  7.76E-006 
       Octanol/air (Koa) model:  2.3E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.8770 E-12 cm3/molecule-sec
      Half-Life =     0.489 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.867 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.63E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  99.98
      Log Koc:  2.000 

 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 = 1.001 (BCF = 10.03)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  8.29E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      819.3  hours   (34.14 days)
    Half-Life from Model Lake :       9035  hours   (376.4 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.06            11.7         1000       
   Water     29              360          1000       
   Soil      69.8            720          1000       
   Sediment  0.132           3.24e+003    0          
     Persistence Time: 444 hr




                    

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