ChemSpider 2D Image | 6-Methoxy-2H-chromene-3-carbaldehyde | C11H10O3

6-Methoxy-2H-chromene-3-carbaldehyde

  • Molecular FormulaC11H10O3
  • Average mass190.195 Da
  • Monoisotopic mass190.062988 Da
  • ChemSpider ID38698

More details:

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

2H-1-Benzopyran-3-carboxaldehyde, 6-methoxy- [ACD/Index Name]
57543-40-5 [RN]
6-Methoxy-2H-1-benzopyran-3-carboxaldehyde
6-Methoxy-2H-chromen-3-carbaldehyd [German] [ACD/IUPAC Name]
6-Methoxy-2H-chromene-3-carbaldehyde [ACD/IUPAC Name]
6-Méthoxy-2H-chromène-3-carbaldéhyde [French] [ACD/IUPAC Name]
[57543-40-5] [RN]
2H-1-Benzopyran-3-carboxaldehyde,6-methoxy-
5-18-01-00436 [Beilstein]
6 - Methoxy - 2H - chromene - 3 - carboxaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 07436574 [DBID]
BRN 1640405 [DBID]
MFCD01662418 [DBID]
ZINC00809525 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 338.2±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.2±3.0 kJ/mol
    Flash Point: 149.5±14.3 °C
    Index of Refraction: 1.628
    Molar Refractivity: 52.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.41
    ACD/LogD (pH 5.5): 1.85
    ACD/BCF (pH 5.5): 15.02
    ACD/KOC (pH 5.5): 241.99
    ACD/LogD (pH 7.4): 1.85
    ACD/BCF (pH 7.4): 15.02
    ACD/KOC (pH 7.4): 241.99
    Polar Surface Area: 36 Å2
    Polarizability: 21.0±0.5 10-24cm3
    Surface Tension: 54.0±3.0 dyne/cm
    Molar Volume: 149.2±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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  302.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000495  (Modified Grain method)
    Subcooled liquid VP: 0.00167 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):  1116
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1051.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-009  atm-m3/mole
   Group Method:   3.01E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.110E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -6.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.843
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2054
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6849  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9242  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9991
   Biowin6 (MITI Non-Linear Model):   0.9556
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7553
 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):  0.223 Pa (0.00167 mm Hg)
  Log Koa (Koawin est  ): 8.843
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35E-005 
       Octanol/air (Koa) model:  0.000171 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000486 
       Mackay model           :  0.00108 
       Octanol/air (Koa) model:  0.0135 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.4390 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.822 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.184000 E-17 cm3/molecule-sec
      Half-Life =     0.525 Days (at 7E11 mol/cm3)
      Half-Life =     12.593 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000782 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  58.74
      Log Koc:  1.769 

 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 = 0.781 (BCF = 6.042)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2684  hours   (111.8 days)
    Half-Life from Model Lake :  2.94E+004  hours   (1225 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.17            2.83         1000       
   Water     32.4            900          1000       
   Soil      67.3            1.8e+003     1000       
   Sediment  0.114           8.1e+003     0          
     Persistence Time: 789 hr

    Click to predict properties on the Chemicalize site


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