ChemSpider 2D Image | 2H-Chromene-3-carbaldehyde | C10H8O2

2H-Chromene-3-carbaldehyde

  • Molecular FormulaC10H8O2
  • Average mass160.169 Da
  • Monoisotopic mass160.052429 Da
  • ChemSpider ID36616

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

2H-1-Benzopyran-3-carboxaldehyde [ACD/Index Name]
2H-Chromen-3-carbaldehyd [German] [ACD/IUPAC Name]
2H-Chromene-3-carbaldehyde [ACD/IUPAC Name]
2H-Chromène-3-carbaldéhyde [French] [ACD/IUPAC Name]
51593-69-2 [RN]
[51593-69-2] [RN]
2 H -Chromene-3-carbaldehyde
2 h-chromene-3-carbaldehyde
2H-chromen-3-carbaldehyd
2H-CHROMENE-3-CARBALDEHYDE|2H-CHROMENE-3-CARBALDEHYDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01662414 [DBID]
BRN 1282422 [DBID]
CCRIS 4693 [DBID]
ZINC00159000 [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: 300.5±41.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.1±3.0 kJ/mol
    Flash Point: 145.4±21.2 °C
    Index of Refraction: 1.661
    Molar Refractivity: 46.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.38
    ACD/LogD (pH 5.5): 1.86
    ACD/BCF (pH 5.5): 15.31
    ACD/KOC (pH 5.5): 245.40
    ACD/LogD (pH 7.4): 1.86
    ACD/BCF (pH 7.4): 15.31
    ACD/KOC (pH 7.4): 245.40
    Polar Surface Area: 26 Å2
    Polarizability: 18.3±0.5 10-24cm3
    Surface Tension: 58.2±3.0 dyne/cm
    Molar Volume: 125.2±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  271.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00444  (Modified Grain method)
    Subcooled liquid VP: 0.00875 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):  1823
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1882.2 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 :   4.93E-008  atm-m3/mole
   Group Method:   3.70E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.133E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -5.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.536
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0878
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8094  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8904  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9010
   Biowin6 (MITI Non-Linear Model):   0.9378
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5614
 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):  1.17 Pa (0.00875 mm Hg)
  Log Koa (Koawin est  ): 7.536
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.57E-006 
       Octanol/air (Koa) model:  8.43E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.29E-005 
       Mackay model           :  0.000206 
       Octanol/air (Koa) model:  0.000674 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.3386 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.774 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): 0.000149 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  82.52
      Log Koc:  1.917 

 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 = 0.719 (BCF = 5.235)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2004  hours   (83.5 days)
    Half-Life from Model Lake : 2.197E+004  hours   (915.3 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.315           2.77         1000       
   Water     33.6            360          1000       
   Soil      66              720          1000       
   Sediment  0.101           3.24e+003    0          
     Persistence Time: 410 hr

    Click to predict properties on the Chemicalize site


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