ChemSpider 2D Image | 2-Methyl-2H-chromene-3-carbaldehyde | C11H10O2

2-Methyl-2H-chromene-3-carbaldehyde

  • Molecular FormulaC11H10O2
  • Average mass174.196 Da
  • Monoisotopic mass174.068085 Da
  • ChemSpider ID38699

More details:






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

2H-1-Benzopyran-3-carboxaldehyde, 2-methyl- [ACD/Index Name]
2-Methyl-2H-chromen-3-carbaldehyd [German] [ACD/IUPAC Name]
2-Methyl-2H-chromene-3-carbaldehyde [ACD/IUPAC Name]
2-Méthyl-2H-chromène-3-carbaldéhyde [French] [ACD/IUPAC Name]
[57543-42-7]
1195315-16-2 [RN]
1932243-83-8 [RN]
2-Methyl-2H-1-benzopyran-3-carboxaldehyde
57543-42-7 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1638428 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 302.4±41.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.3±3.0 kJ/mol
Flash Point: 140.7±21.2 °C
Index of Refraction: 1.619
Molar Refractivity: 50.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 30.66
ACD/KOC (pH 5.5): 403.41
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 30.66
ACD/KOC (pH 7.4): 403.41
Polar Surface Area: 26 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 145.2±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0021  (Modified Grain method)
    Subcooled liquid VP: 0.00483 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):  689.6
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  619.68 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 :   6.55E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.980E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -5.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.832
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0812
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7784  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8702  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8524
   Biowin6 (MITI Non-Linear Model):   0.8768
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6413
 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):  0.644 Pa (0.00483 mm Hg)
  Log Koa (Koawin est  ): 7.832
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.66E-006 
       Octanol/air (Koa) model:  1.67E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000168 
       Mackay model           :  0.000373 
       Octanol/air (Koa) model:  0.00133 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.6424 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.632 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): 0.00027 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  136.4
      Log Koc:  2.135 

 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 = 1.040 (BCF = 10.98)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  6.55E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.18E+004  hours   (491.6 days)
    Half-Life from Model Lake : 1.288E+005  hours   (5368 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.227           2.59         1000       
   Water     27.5            360          1000       
   Soil      72.1            720          1000       
   Sediment  0.134           3.24e+003    0          
     Persistence Time: 470 hr




                    

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