ChemSpider 2D Image | DIMETHYLONE | C12H15NO3

DIMETHYLONE

  • Molecular FormulaC12H15NO3
  • Average mass221.252 Da
  • Monoisotopic mass221.105194 Da
  • ChemSpider ID7970239

More details:

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

1-(1,3-Benzodioxol-5-yl)-2-(dimethylamino)-1-propanon [German] [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-yl)-2-(dimethylamino)-1-propanone [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-yl)-2-(diméthylamino)-1-propanone [French] [ACD/IUPAC Name]
1-Propanone, 1-(1,3-benzodioxol-5-yl)-2-(dimethylamino)- [ACD/Index Name]
765231-58-1 [RN]
DIMETHYLONE
1-(1,3-Benzodioxol-5-yl)-2-(dimethylamine)propan-1-one [ACD/IUPAC Name]
2-dimethylamino-1-(3,4-methylenedioxyphenyl)propan-1-one

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

4G26NSP297 [DBID]
UNII:4G26NSP297 [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: 345.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.9±3.0 kJ/mol
Flash Point: 162.5±27.9 °C
Index of Refraction: 1.547
Molar Refractivity: 60.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.30
ACD/LogD (pH 5.5): -0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.04
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 3.75
ACD/KOC (pH 7.4): 74.49
Polar Surface Area: 39 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 189.3±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000178  (Modified Grain method)
    Subcooled liquid VP: 0.00086 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):  5333
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5735.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.717E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -8.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.332
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7076
   Biowin2 (Non-Linear Model)     :   0.8439
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3167  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3725  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4722
   Biowin6 (MITI Non-Linear Model):   0.3391
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0855
 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):  0.115 Pa (0.00086 mm Hg)
  Log Koa (Koawin est  ): 10.332
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.62E-005 
       Octanol/air (Koa) model:  0.00527 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000944 
       Mackay model           :  0.00209 
       Octanol/air (Koa) model:  0.297 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.7359 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.262 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00152 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  56.74
      Log Koc:  1.754 

 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 = 0.093 (BCF = 1.239)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.806E+006  hours   (2.419E+005 days)
    Half-Life from Model Lake : 6.334E+007  hours   (2.639E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       0.00137         2.52         1000       
   Water     21              900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  0.0943          8.1e+003     0          
     Persistence Time: 1.47e+003 hr

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