ChemSpider 2D Image | 5-Propanoyl-1,3-benzodioxole | C10H10O3

5-Propanoyl-1,3-benzodioxole

  • Molecular FormulaC10H10O3
  • Average mass178.185 Da
  • Monoisotopic mass178.062988 Da
  • ChemSpider ID86372

More details:

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

1-(1,3-Benzodioxol-5-yl)-1-propanon [German] [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-yl)-1-propanone [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-yl)-1-propanone [French] [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-yl)propan-1-one
1-Propanone, 1-(1,3-benzodioxol-5-yl)- [ACD/Index Name]
28281-49-4 [RN]
3',4'-(Methylenedioxy)propiophenone
3,4-(Methylenedioxyphenyl)-1-propanone
3,4-Methylenedioxypropiophenone
3',4'-Methylenedioxypropiophenone
More...

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

AI3-31258 [DBID]
CCRIS 4693 [DBID]
NSC 29484 [DBID]
NSC29484 [DBID]
ZINC01652139 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 306.4±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.7±3.0 kJ/mol
Flash Point: 130.1±11.3 °C
Index of Refraction: 1.546
Molar Refractivity: 47.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.61
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 13.50
ACD/KOC (pH 5.5): 224.26
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 13.50
ACD/KOC (pH 7.4): 224.26
Polar Surface Area: 36 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 148.6±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  280.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00214  (Modified Grain method)
    Subcooled liquid VP: 0.00551 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):  704.9
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  215.91 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-008  atm-m3/mole
   Group Method:   2.03E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.118E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -6.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.439
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9334
   Biowin2 (Non-Linear Model)     :   0.9892
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6667  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7227  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7844
   Biowin6 (MITI Non-Linear Model):   0.8706
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3403
 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):  0.735 Pa (0.00551 mm Hg)
  Log Koa (Koawin est  ): 8.439
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.08E-006 
       Octanol/air (Koa) model:  6.75E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000147 
       Mackay model           :  0.000327 
       Octanol/air (Koa) model:  0.00537 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.3754 E-12 cm3/molecule-sec
      Half-Life =     0.525 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.299 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000237 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.8
      Log Koc:  1.444 

 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 = 0.174 (BCF = 1.494)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  0.000203 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      5.212  hours
    Half-Life from Model Lake :      168.8  hours   (7.033 days)

 Removal In Wastewater Treatment:
    Total removal:              11.21  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.26  percent
    Total to Air:                8.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.99            12.6         1000       
   Water     26.7            900          1000       
   Soil      71.2            1.8e+003     1000       
   Sediment  0.14            8.1e+003     0          
     Persistence Time: 490 hr

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