ChemSpider 2D Image | 3-(Dimethylamino)-2-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-1-propanone | C15H24N2O2

3-(Dimethylamino)-2-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-1-propanone

  • Molecular FormulaC15H24N2O2
  • Average mass264.363 Da
  • Monoisotopic mass264.183777 Da
  • ChemSpider ID114244

More details:

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

1-Propanone, 3-(dimethylamino)-2-[(dimethylamino)methyl]-1-(4-methoxyphenyl)- [ACD/Index Name]
3-(Dimethylamino)-2-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-1-propanon [German] [ACD/IUPAC Name]
3-(Dimethylamino)-2-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-1-propanone [ACD/IUPAC Name]
3-(Diméthylamino)-2-[(diméthylamino)méthyl]-1-(4-méthoxyphényl)-1-propanone [French] [ACD/IUPAC Name]
3-(Dimethylamino)-2-[(dimethylamino)methyl]-1-(4-methoxyphenyl)propan-1-one
3-dimethylamino-2-dimethylaminomethyl-1-(4-methoxyphenyl)-1-propanone
87142-70-9 [RN]
90548-62-2 [RN]

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

NSC317917 [DBID]
NSC327724 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 369.5±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.6±3.0 kJ/mol
Flash Point: 177.3±26.5 °C
Index of Refraction: 1.516
Molar Refractivity: 78.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): -1.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.48
Polar Surface Area: 33 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 258.9±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) =  1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.46E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000214 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):  2.417e+004
       log Kow used: 1.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.466e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-013  atm-m3/mole
   Group Method:   3.62E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.980E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.08  (KowWin est)
  Log Kaw used:  -10.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.067
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3499
   Biowin2 (Non-Linear Model)     :   0.0324
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0247  (months      )
   Biowin4 (Primary Survey Model) :   2.9452  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1520
   Biowin6 (MITI Non-Linear Model):   0.0358
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4210
 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):  0.0285 Pa (0.000214 mm Hg)
  Log Koa (Koawin est  ): 12.067
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000105 
       Octanol/air (Koa) model:  0.286 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00378 
       Mackay model           :  0.00834 
       Octanol/air (Koa) model:  0.958 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.4453 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.564 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00606 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  547.3
      Log Koc:  2.738 

 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 = -0.712 (BCF = 0.1941)
       log Kow used: 1.08 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  2.63E+008  hours   (1.096E+007 days)
    Half-Life from Model Lake : 2.869E+009  hours   (1.195E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       3.79e-005       1.13         1000       
   Water     42.2            1.44e+003    1000       
   Soil      57.7            2.88e+003    1000       
   Sediment  0.092           1.3e+004     0          
     Persistence Time: 1.31e+003 hr

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