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ChemSpider 2D Image | 4599 | C11H12O3

4599

  • Molecular FormulaC11H12O3
  • Average mass192.211 Da
  • Monoisotopic mass192.078644 Da
  • ChemSpider ID58337

More details:






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

1,3-Benzodioxole-5-propanal, α-methyl-
1,3-Benzodioxole-5-propanal, α-methyl- [ACD/Index Name]
1205-17-0 [RN]
214-881-6 [EINECS]
2-Methyl-3-(3,4-methylenedioxyphenyl)propanal
2-Methyl-3-(3,4-methylenedioxyphenyl)-propanal
3-(1,3-Benzodioxol-5-yl)-2-methylpropanal [ACD/IUPAC Name]
3-(1,3-Benzodioxol-5-yl)-2-methylpropanal [German] [ACD/IUPAC Name]
3-(1,3-Benzodioxol-5-yl)-2-méthylpropanal [French] [ACD/IUPAC Name]
3-(3,4-METHYLENEDIOXYPHENYL)-2-METHYLPROPANAL
More...

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

L65EG8H6PA [DBID]
MFCD00067053 [DBID]
UNII:L65EG8H6PA [DBID]
NSC 22282 [DBID]
NSC22282 [DBID]
W523909_ALDRICH [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 286.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.5±3.0 kJ/mol
Flash Point: 117.6±5.1 °C
Index of Refraction: 1.538
Molar Refractivity: 51.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 2.03
ACD/BCF (pH 5.5): 20.39
ACD/KOC (pH 5.5): 301.20
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 20.39
ACD/KOC (pH 7.4): 301.20
Polar Surface Area: 36 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 164.1±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000805  (Modified Grain method)
    Subcooled liquid VP: 0.00249 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):  342.6
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88.016 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-008  atm-m3/mole
   Group Method:   5.11E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.943E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -6.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2592
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6056  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8528  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8806
   Biowin6 (MITI Non-Linear Model):   0.9403
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5412
 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):  0.332 Pa (0.00249 mm Hg)
  Log Koa (Koawin est  ): 8.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.04E-006 
       Octanol/air (Koa) model:  0.000173 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000326 
       Mackay model           :  0.000722 
       Octanol/air (Koa) model:  0.0137 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.1315 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.708 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000524 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  56.07
      Log Koc:  1.749 

 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 = 1.235 (BCF = 17.16)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       17.3  hours
    Half-Life from Model Lake :        305  hours   (12.71 days)

 Removal In Wastewater Treatment:
    Total removal:               5.70  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  percent
    Total to Air:                2.63  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.265           3.42         1000       
   Water     21.4            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  0.179           8.1e+003     0          
     Persistence Time: 804 hr




                    

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