ChemSpider 2D Image | 3,3'-(Methylimino)bis(1-phenyl-1-propanone) | C19H21NO2

3,3'-(Methylimino)bis(1-phenyl-1-propanone)

  • Molecular FormulaC19H21NO2
  • Average mass295.375 Da
  • Monoisotopic mass295.157227 Da
  • ChemSpider ID361342

More details:

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

1-Propanone, 3,3'-(methylimino)bis[1-phenyl- [ACD/Index Name]
3,3'-(Methylimino)bis(1-phenyl-1-propanon) [German] [ACD/IUPAC Name]
3,3'-(Methylimino)bis(1-phenyl-1-propanone) [ACD/IUPAC Name]
3,3'-(Méthylimino)bis(1-phényl-1-propanone) [French] [ACD/IUPAC Name]
3,3'-(methylimino)bis(1-phenylpropan-1-one)
Propan-1-one, 3-[methyl-(3-oxo-3-phenylpropyl)amino]-1-phenyl-
103756-12-3 [RN]
2298-49-9 [RN]
3,3'-(Methylazanediyl)bis(1-phenylpropan-1-one)
3-[methyl(3-oxo-3-phenylpropyl)amino]-1-phenylpropan-1-one
More...

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

CBDivE_000279 [DBID]
NSC13037 [DBID]
ZERO/005136 [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: 451.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.0±3.0 kJ/mol
Flash Point: 191.7±16.9 °C
Index of Refraction: 1.566
Molar Refractivity: 88.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 0.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.32
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 29.64
ACD/KOC (pH 7.4): 267.43
Polar Surface Area: 37 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 270.2±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-007  (Modified Grain method)
    Subcooled liquid VP: 5.17E-006 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):  654.1
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  598.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-012  atm-m3/mole
   Group Method:   2.45E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.747E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -10.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.032
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6715
   Biowin2 (Non-Linear Model)     :   0.3282
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2907  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.0989  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2643
   Biowin6 (MITI Non-Linear Model):   0.0966
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5161
 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):  0.000689 Pa (5.17E-006 mm Hg)
  Log Koa (Koawin est  ): 13.032
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00435 
       Octanol/air (Koa) model:  2.64 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.136 
       Mackay model           :  0.258 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.2953 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.915 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.197 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2667
      Log Koc:  3.426 

 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 = 0.541 (BCF = 3.478)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.107E+009  hours   (1.711E+008 days)
    Half-Life from Model Lake : 4.481E+010  hours   (1.867E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  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       2.32e-006       1.83         1000       
   Water     14.4            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  0.173           8.1e+003     0          
     Persistence Time: 1.71e+003 hr

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