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ChemSpider 2D Image | 3-(Dibutylamino)-1-(2-phenanthryl)-1-propanone | C25H31NO

3-(Dibutylamino)-1-(2-phenanthryl)-1-propanone

  • Molecular FormulaC25H31NO
  • Average mass361.520 Da
  • Monoisotopic mass361.240570 Da
  • ChemSpider ID211743

More details:

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

1-Propanone, 3-(dibutylamino)-1-(2-phenanthrenyl)- [ACD/Index Name]
3-(Dibutylamino)-1-(2-phenanthryl)-1-propanon [German] [ACD/IUPAC Name]
3-(Dibutylamino)-1-(2-phenanthryl)-1-propanone [ACD/IUPAC Name]
3-(Dibutylamino)-1-(2-phénanthryl)-1-propanone [French] [ACD/IUPAC Name]
3-(DIBUTYLAMINO)-1-(PHENANTHREN-2-YL)PROPAN-1-ONE
6327-13-5 [RN]
70841-90-6 [RN]

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

NSC50561 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 524.2±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.8±3.0 kJ/mol
Flash Point: 195.4±14.8 °C
Index of Refraction: 1.596
Molar Refractivity: 117.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 7.39
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 54.02
ACD/KOC (pH 5.5): 90.98
ACD/LogD (pH 7.4): 4.97
ACD/BCF (pH 7.4): 1588.78
ACD/KOC (pH 7.4): 2675.66
Polar Surface Area: 20 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 345.0±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) =  6.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.56E-010  (Modified Grain method)
    Subcooled liquid VP: 4.94E-008 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):  0.008405
       log Kow used: 6.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012907 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.37E-010  atm-m3/mole
   Group Method:   1.54E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.279E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.67  (KowWin est)
  Log Kaw used:  -7.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.531
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5939
   Biowin2 (Non-Linear Model)     :   0.2472
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7196  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5541  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1396
   Biowin6 (MITI Non-Linear Model):   0.0335
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0762
 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):  6.59E-006 Pa (4.94E-008 mm Hg)
  Log Koa (Koawin est  ): 14.531
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.455 
       Octanol/air (Koa) model:  83.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.943 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.4148 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.921 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.083E+006
      Log Koc:  6.034 

 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 = 2.095 (BCF = 124.6)
       log Kow used: 6.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.229E+006  hours   (3.012E+005 days)
    Half-Life from Model Lake : 7.886E+007  hours   (3.286E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.63  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.85  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       0.00886         1.84         1000       
   Water     2.13            900          1000       
   Soil      38.5            1.8e+003     1000       
   Sediment  59.3            8.1e+003     0          
     Persistence Time: 3.54e+003 hr

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