ChemSpider 2D Image | 3-Dimethylamino-2-methyl-2-phenoxypropiophenone | C18H21NO2

3-Dimethylamino-2-methyl-2-phenoxypropiophenone

  • Molecular FormulaC18H21NO2
  • Average mass283.365 Da
  • Monoisotopic mass283.157227 Da
  • ChemSpider ID146056

More details:

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

1-Propanone, 3-(dimethylamino)-2-methyl-2-phenoxy-1-phenyl- [ACD/Index Name]
3-(Dimethylamino)-2-methyl-2-phenoxy-1-phenyl-1-propanon [German] [ACD/IUPAC Name]
3-(Dimethylamino)-2-methyl-2-phenoxy-1-phenyl-1-propanone [ACD/IUPAC Name]
3-(Diméthylamino)-2-méthyl-2-phénoxy-1-phényl-1-propanone [French] [ACD/IUPAC Name]
3-Dimethylamino-2-methyl-2-phenoxypropiophenone
13835-20-6 [RN]
310-35-0 [RN]
35854-53-6 [RN]

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

NSC 19956 [DBID]
NSC19956 [DBID]
U 0882 [DBID]
U-0882 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 414.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.7±3.0 kJ/mol
Flash Point: 204.5±27.3 °C
Index of Refraction: 1.558
Molar Refractivity: 84.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 1.27
ACD/BCF (pH 5.5): 1.31
ACD/KOC (pH 5.5): 7.94
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 64.84
ACD/KOC (pH 7.4): 391.71
Polar Surface Area: 30 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 40.9±3.0 dyne/cm
Molar Volume: 262.7±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.04E-006  (Modified Grain method)
    Subcooled liquid VP: 3.4E-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):  434.6
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  222.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.608E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -7.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.959
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6184
   Biowin2 (Non-Linear Model)     :   0.6064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0695  (months      )
   Biowin4 (Primary Survey Model) :   3.0621  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2977
   Biowin6 (MITI Non-Linear Model):   0.0953
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5175
 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):  0.00453 Pa (3.4E-005 mm Hg)
  Log Koa (Koawin est  ): 10.959
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000662 
       Octanol/air (Koa) model:  0.0223 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0233 
       Mackay model           :  0.0503 
       Octanol/air (Koa) model:  0.641 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.2177 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.017 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0368 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4818
      Log Koc:  3.683 

 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 = 0.764 (BCF = 5.808)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.747E+006  hours   (1.561E+005 days)
    Half-Life from Model Lake : 4.088E+007  hours   (1.703E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       0.00135         2.03         1000       
   Water     10.9            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  0.266           1.3e+004     0          
     Persistence Time: 2.63e+003 hr

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