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ChemSpider 2D Image | 5-Hydroxypropafenone | C21H27NO4

5-Hydroxypropafenone

  • Molecular FormulaC21H27NO4
  • Average mass357.443 Da
  • Monoisotopic mass357.194000 Da
  • ChemSpider ID97050

More details:

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

1-{5-Hydroxy-2-[2-hydroxy-3-(propylamino)propoxy]phenyl}-3-phenyl-1-propanon [German] [ACD/IUPAC Name]
1-{5-Hydroxy-2-[2-hydroxy-3-(propylamino)propoxy]phenyl}-3-phenyl-1-propanone [ACD/IUPAC Name]
1-{5-Hydroxy-2-[2-hydroxy-3-(propylamino)propoxy]phényl}-3-phényl-1-propanone [French] [ACD/IUPAC Name]
1-{5-hydroxy-2-[2-hydroxy-3-(propylamino)propoxy]phenyl}-3-phenylpropan-1-one
1-Propanone, 1-[5-hydroxy-2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenyl- [ACD/Index Name]
5-Hydroxypropafenone
5-HYDROXYPROPAFENONE, (S)-
86384-10-3 [RN]
1-(5-Hydroxy-2-(2-hydroxy-3-(propylamino)propoxy)phenyl)-3-phenyl-1-propanone
1-(5-hydroxy-2-(2-hydroxy-3-(propylamino)propoxy)phenyl)-3-phenylpropan-1-one
More...

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

7AC8BF38NP [DBID]
UNII:7AC8BF38NP [DBID]
6G581Y365C [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: 564.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.2±3.0 kJ/mol
Flash Point: 295.1±30.1 °C
Index of Refraction: 1.574
Molar Refractivity: 102.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 0.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.26
ACD/LogD (pH 7.4): 1.21
ACD/BCF (pH 7.4): 1.57
ACD/KOC (pH 7.4): 12.55
Polar Surface Area: 79 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 309.8±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-012  (Modified Grain method)
    Subcooled liquid VP: 2E-010 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):  730
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7215 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-019  atm-m3/mole
   Group Method:   1.02E-019  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.321E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -17.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.058
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3272
   Biowin2 (Non-Linear Model)     :   0.9947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5166  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5357  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4272
   Biowin6 (MITI Non-Linear Model):   0.1786
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2305
 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):  2.67E-008 Pa (2E-010 mm Hg)
  Log Koa (Koawin est  ): 20.058
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  112 
       Octanol/air (Koa) model:  2.81E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.0891 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.018 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4599
      Log Koc:  3.663 

 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 = 0.039 (BCF = 1.093)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-019 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.085E+016  hours   (4.522E+014 days)
    Half-Life from Model Lake : 1.184E+017  hours   (4.933E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       4.9e-009        2.04         1000       
   Water     13.3            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.238           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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