ChemSpider 2D Image | 2-[2-(Dipropylamino)ethyl]phenol | C14H23NO

2-[2-(Dipropylamino)ethyl]phenol

  • Molecular FormulaC14H23NO
  • Average mass221.339 Da
  • Monoisotopic mass221.177963 Da
  • ChemSpider ID8306215

More details:

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

2-[2-(Dipropylamino)ethyl]phenol [ACD/IUPAC Name]
2-[2-(Dipropylamino)ethyl]phenol [German] [ACD/IUPAC Name]
2-[2-(Dipropylamino)éthyl]phénol [French] [ACD/IUPAC Name]
Phenol, 2-[2-(dipropylamino)ethyl]- [ACD/Index Name]
130369-74-3 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 325.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.0±3.0 kJ/mol
Flash Point: 136.0±21.8 °C
Index of Refraction: 1.522
Molar Refractivity: 69.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.80
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 2.94
ACD/KOC (pH 7.4): 20.62
Polar Surface Area: 23 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 227.0±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.1E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000162 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):  1347
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  847.98 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 :   1.27E-009  atm-m3/mole
   Group Method:   1.14E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.703E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -7.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.785
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6074
   Biowin2 (Non-Linear Model)     :   0.2949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4368  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2115  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2581
   Biowin6 (MITI Non-Linear Model):   0.1580
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6908
 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):  0.0216 Pa (0.000162 mm Hg)
  Log Koa (Koawin est  ): 10.785
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000139 
       Octanol/air (Koa) model:  0.015 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00499 
       Mackay model           :  0.011 
       Octanol/air (Koa) model:  0.545 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.5763 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.900 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00799 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.425E+004
      Log Koc:  4.385 

 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 = 1.994 (BCF = 98.7)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.641E+005  hours   (3.184E+004 days)
    Half-Life from Model Lake : 8.336E+006  hours   (3.473E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       0.00767         1.8          1000       
   Water     12.2            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.886           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

Click to predict properties on the Chemicalize site


Advertisement