ChemSpider 2D Image | 3',4'-methylenedioxy-alpha-pyrrolidinopropiophenone | C14H17NO3

3',4'-methylenedioxy-α-pyrrolidinopropiophenone

  • Molecular FormulaC14H17NO3
  • Average mass247.290 Da
  • Monoisotopic mass247.120850 Da
  • ChemSpider ID4936183

More details:

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

1-(1,3-Benzodioxol-5-yl)-2-(1-pyrrolidinyl)-1-propanon [German] [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-yl)-2-(1-pyrrolidinyl)-1-propanone [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-yl)-2-(1-pyrrolidinyl)-1-propanone [French] [ACD/IUPAC Name]
1-(1,3-benzodioxol-5-yl)-2-(pyrrolidin-1-yl)propan-1-one
1-Propanone, 1-(1,3-benzodioxol-5-yl)-2-(1-pyrrolidinyl)- [ACD/Index Name]
3',4'-methylenedioxy-α-pyrrolidinopropiophenone [Wiki]
783241-66-7 [RN]
83IP4LIH8E
MDPPP
R,S-3',4'-methylenedioxy-α-pyrrolidinopropiophenone
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 391.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.1±3.0 kJ/mol
Flash Point: 190.6±27.9 °C
Index of Refraction: 1.576
Molar Refractivity: 67.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): -0.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.70
ACD/BCF (pH 7.4): 1.12
ACD/KOC (pH 7.4): 19.02
Polar Surface Area: 39 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 202.5±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) =  1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000161 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):  2.345e+004
       log Kow used: 1.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67474 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.401E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (KowWin est)
  Log Kaw used:  -6.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2633
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3581  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1612  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0792
   Biowin6 (MITI Non-Linear Model):   0.0254
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2112
 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):  0.0215 Pa (0.000161 mm Hg)
  Log Koa (Koawin est  ): 8.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00014 
       Octanol/air (Koa) model:  3.11E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00502 
       Mackay model           :  0.0111 
       Octanol/air (Koa) model:  0.00248 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 355.5942 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.657 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00804 (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 = 0.226 (BCF = 1.682)
       log Kow used: 1.20 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.009E+005  hours   (1.254E+004 days)
    Half-Life from Model Lake : 3.283E+006  hours   (1.368E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.0211          0.635        1000       
   Water     41.5            900          1000       
   Soil      58.4            1.8e+003     1000       
   Sediment  0.0922          8.1e+003     0          
     Persistence Time: 839 hr

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