ChemSpider 2D Image | pholedrine | C10H15NO

pholedrine

  • Molecular FormulaC10H15NO
  • Average mass165.232 Da
  • Monoisotopic mass165.115356 Da
  • ChemSpider ID4494

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

(±)-1-(4-Hydroxyphenyl)-N-methyl-2-aminopropane
(±)-Pholedrine
(±)-Pholedrine
206-725-0 [EINECS]
228-083-0 [EINECS]
370-14-9 [RN]
4-[2-(Methylamino)propyl]phenol [ACD/IUPAC Name]
4-[2-(Methylamino)propyl]phenol [German] [ACD/IUPAC Name]
4-[2-(Méthylamino)propyl]phénol [French] [ACD/IUPAC Name]
4190
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

H9645_SIGMA [DBID]
NCI60_042163 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 279.4±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.9±3.0 kJ/mol
Flash Point: 109.0±11.0 °C
Index of Refraction: 1.532
Molar Refractivity: 50.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.21
ACD/LogD (pH 5.5): -1.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 32 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 162.9±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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000152  (Modified Grain method)
    MP  (exp database):  161 deg C
    Subcooled liquid VP: 0.00377 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):  8.171e+004
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.347e+005 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 :   2.46E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.045E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -7.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.738
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9932
   Biowin2 (Non-Linear Model)     :   0.9630
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8400  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6238  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2454
   Biowin6 (MITI Non-Linear Model):   0.1486
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2656
 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):  0.503 Pa (0.00377 mm Hg)
  Log Koa (Koawin est  ): 9.738
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.97E-006 
       Octanol/air (Koa) model:  0.00134 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000216 
       Mackay model           :  0.000477 
       Octanol/air (Koa) model:  0.097 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.5157 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.999 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000346 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2608
      Log Koc:  3.416 

 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 = 0.641 (BCF = 4.372)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.46E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.059E+006  hours   (1.275E+005 days)
    Half-Life from Model Lake : 3.338E+007  hours   (1.391E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       0.00485         2            1000       
   Water     26.1            360          1000       
   Soil      73.8            720          1000       
   Sediment  0.0725          3.24e+003    0          
     Persistence Time: 670 hr




                    

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