ChemSpider 2D Image | MFCD00100910 | C11H15NO

MFCD00100910

  • Molecular FormulaC11H15NO
  • Average mass177.243 Da
  • Monoisotopic mass177.115356 Da
  • ChemSpider ID69488

More details:






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

1-Propanone, 3-(dimethylamino)-1-phenyl- [ACD/Index Name]
3-(Dimethylamino)-1-phenyl-1-propanon [German] [ACD/IUPAC Name]
3-(Dimethylamino)-1-phenyl-1-propanone [ACD/IUPAC Name]
3-(Diméthylamino)-1-phényl-1-propanone [French] [ACD/IUPAC Name]
3-(dimethylamino)-1-phenyl-1-propanone|3-DIMETHYLAMINO-1-PHENYL-PROPAN-1-ONE
3-(Dimethylamino)-1-phenylpropan-1-on
3-(dimethylamino)propiophenone
3506-36-3 [RN]
MFCD00100910
β-Dimethylaminopropiophenone
More...

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

844YA6J34K [DBID]
AIDS018712 [DBID]
AIDS-018712 [DBID]
BRN 0879323 [DBID]
CBDivE_001904 [DBID]
Enamine_005877 [DBID]
NCI60_041977 [DBID]
NSC31269 [DBID]
NSC316703 [DBID]
NSC629913 [DBID]
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 267.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.6±3.0 kJ/mol
Flash Point: 91.6±12.0 °C
Index of Refraction: 1.518
Molar Refractivity: 53.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.74
ACD/LogD (pH 5.5): -1.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.88
Polar Surface Area: 20 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 36.7±3.0 dyne/cm
Molar Volume: 177.7±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) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00871  (Modified Grain method)
    Subcooled liquid VP: 0.0132 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):  3.904e+004
       log Kow used: 1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33623 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.46E-009  atm-m3/mole
   Group Method:   5.60E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.203E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -6.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.948
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5928
   Biowin2 (Non-Linear Model)     :   0.4049
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5522  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2867  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3585
   Biowin6 (MITI Non-Linear Model):   0.2499
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9968
 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):  1.76 Pa (0.0132 mm Hg)
  Log Koa (Koawin est  ): 7.948
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E-006 
       Octanol/air (Koa) model:  2.18E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.16E-005 
       Mackay model           :  0.000136 
       Octanol/air (Koa) model:  0.00174 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.0449 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.222 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.9E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  199.1
      Log Koc:  2.299 

 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 = -0.484 (BCF = 0.3277)
       log Kow used: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.392E+005  hours   (5800 days)
    Half-Life from Model Lake : 1.519E+006  hours   (6.328E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.0483          2.44         1000       
   Water     37.5            900          1000       
   Soil      62.4            1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 956 hr




                    

Click to predict properties on the Chemicalize site






Advertisement