ChemSpider 2D Image | N-Depropylpropafenone | C18H21NO3

N-Depropylpropafenone

  • Molecular FormulaC18H21NO3
  • Average mass299.364 Da
  • Monoisotopic mass299.152130 Da
  • ChemSpider ID114154

More details:

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

1-(2-(3-Amino-2-hydroxypropoxy)phenyl)-3-phenyl-1-propanone
1-[2-(3-Amino-2-hydroxypropoxy)phenyl]-3-phenyl-1-propanon [German] [ACD/IUPAC Name]
1-[2-(3-Amino-2-hydroxypropoxy)phenyl]-3-phenyl-1-propanone [ACD/IUPAC Name]
1-[2-(3-Amino-2-hydroxypropoxy)phényl]-3-phényl-1-propanone [French] [ACD/IUPAC Name]
1-[2-(3-amino-2-hydroxypropoxy)phenyl]-3-phenylpropan-1-one
1-Propanone, 1-(2-(3-amino-2-hydroxypropoxy)phenyl)-3-phenyl-
1-Propanone, 1-[2-(3-amino-2-hydroxypropoxy)phenyl]-3-phenyl- [ACD/Index Name]
86383-21-3 [RN]
N-Depropylpropafenone
N-DEPROPYLPROPAFENONE, (R)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

KN087PHW5T [DBID]
UNII:KN087PHW5T [DBID]
3321Y9AA88 [DBID]
9M54HA5P1Q [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 506.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.7±3.0 kJ/mol
Flash Point: 259.9±30.1 °C
Index of Refraction: 1.588
Molar Refractivity: 86.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): -0.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 2.10
ACD/KOC (pH 7.4): 26.25
Polar Surface Area: 73 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 256.7±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.16E-010  (Modified Grain method)
    Subcooled liquid VP: 1.35E-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):  2856
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3570.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.12E-016  atm-m3/mole
   Group Method:   1.94E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.738E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -13.774  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.704
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2391
   Biowin2 (Non-Linear Model)     :   0.9943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5886  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5798  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4447
   Biowin6 (MITI Non-Linear Model):   0.2505
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0819
 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):  1.8E-006 Pa (1.35E-008 mm Hg)
  Log Koa (Koawin est  ): 15.704
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67 
       Octanol/air (Koa) model:  1.24E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.0566 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.644 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  602.5
      Log Koc:  2.780 

 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 = -0.707 (BCF = 0.1964)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-016 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.222E+012  hours   (2.176E+011 days)
    Half-Life from Model Lake : 5.696E+013  hours   (2.374E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       1.5e-007        3.29         1000       
   Water     24.3            900          1000       
   Soil      75.6            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.39e+003 hr

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