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ChemSpider 2D Image | MMDPPA | C11H13NO3

MMDPPA

  • Molecular FormulaC11H13NO3
  • Average mass207.226 Da
  • Monoisotopic mass207.089539 Da
  • ChemSpider ID19992311

More details:

Date of deprecation: 12:53, Oct 22, 2013
Reason for deprecation: Deprecate record: there are no supporting data sources.

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

1,3-Benzodioxole-5-propanamide, α-methyl- [ACD/Index Name]
1,3-Benzodioxole-5-propanimidic acid, α-methyl- [ACD/Index Name]
2-(1,3-Benzodioxol-5-yl)-1-methylethylformamide
3-(1,3-Benzodioxol-5-yl)-2-methylpropanamid [German] [ACD/IUPAC Name]
3-(1,3-Benzodioxol-5-yl)-2-methylpropanamide [ACD/IUPAC Name]
3-(1,3-Benzodioxol-5-yl)-2-méthylpropanamide [French] [ACD/IUPAC Name]
3-(1,3-Benzodioxol-5-yl)-2-methylpropanimidic acid [ACD/IUPAC Name]
3-(1,3-Benzodioxol-5-yl)-2-methylpropanimidsäure [German] [ACD/IUPAC Name]
858215-05-1 [RN]
Acide 3-(1,3-benzodioxol-5-yl)-2-méthylpropanimidique [French] [ACD/IUPAC Name]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 412.4±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.5±3.0 kJ/mol
Flash Point: 228.7±19.2 °C
Index of Refraction: 1.567
Molar Refractivity: 54.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.12
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 7.11
ACD/KOC (pH 5.5): 141.75
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 7.11
ACD/KOC (pH 7.4): 141.75
Polar Surface Area: 62 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 52.1±3.0 dyne/cm
Molar Volume: 167.6±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) =  0.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-006  (Modified Grain method)
    Subcooled liquid VP: 4.98E-005 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):  3.102e+004
       log Kow used: 0.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5382e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.156E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.13  (KowWin est)
  Log Kaw used:  -7.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.046
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1643
   Biowin2 (Non-Linear Model)     :   0.0163
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6697  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7347  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2626
   Biowin6 (MITI Non-Linear Model):   0.1077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8063
 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):  0.00664 Pa (4.98E-005 mm Hg)
  Log Koa (Koawin est  ): 8.046
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000452 
       Octanol/air (Koa) model:  2.73E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0161 
       Mackay model           :  0.0349 
       Octanol/air (Koa) model:  0.00218 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 281.7382 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.334 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0255 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.838E+006  hours   (1.182E+005 days)
    Half-Life from Model Lake : 3.096E+007  hours   (1.29E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0039          0.691        1000       
   Water     46.1            900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0896          8.1e+003     0          
     Persistence Time: 941 hr

Click to predict properties on the Chemicalize site


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