ChemSpider 2D Image | 4-[2-(Dimethylamino)propyl]phenol | C11H17NO

4-[2-(Dimethylamino)propyl]phenol

  • Molecular FormulaC11H17NO
  • Average mass179.259 Da
  • Monoisotopic mass179.131012 Da
  • ChemSpider ID4244666

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

4-[2-(Dimethylamino)propyl]phenol [ACD/IUPAC Name]
4-[2-(Dimethylamino)propyl]phenol [German] [ACD/IUPAC Name]
4-[2-(Diméthylamino)propyl]phénol [French] [ACD/IUPAC Name]
Phenol, 4-[2-(dimethylamino)propyl]- [ACD/Index Name]
69792-61-6 [RN]
AC1NNF5D
AGN-PC-0JWN4U
AGN-PC-0OCGQH
CTK1H5302
MFCD02942501
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-641/30110041 [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: 280.5±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.0±3.0 kJ/mol
    Flash Point: 122.8±21.3 °C
    Index of Refraction: 1.534
    Molar Refractivity: 55.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.75
    ACD/LogD (pH 5.5): -0.87
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.08
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.88
    Polar Surface Area: 23 Å2
    Polarizability: 21.9±0.5 10-24cm3
    Surface Tension: 37.9±3.0 dyne/cm
    Molar Volume: 177.8±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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00156  (Modified Grain method)
    Subcooled liquid VP: 0.00343 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):  4.626e+004
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47002 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 :   5.41E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.954E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -7.655  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.605
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6274
   Biowin2 (Non-Linear Model)     :   0.4319
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5298  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2723  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0860
   Biowin6 (MITI Non-Linear Model):   0.0638
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0661
 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):  0.457 Pa (0.00343 mm Hg)
  Log Koa (Koawin est  ): 9.605
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.56E-006 
       Octanol/air (Koa) model:  0.000989 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000237 
       Mackay model           :  0.000525 
       Octanol/air (Koa) model:  0.0733 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.7805 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.967 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000381 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3092
      Log Koc:  3.490 

 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 = 0.803 (BCF = 6.357)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  5.41E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.449E+006  hours   (6.037E+004 days)
    Half-Life from Model Lake : 1.581E+007  hours   (6.586E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       0.00505         1.93         1000       
   Water     24.3            900          1000       
   Soil      75.6            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 1.35e+003 hr

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