ChemSpider 2D Image | 4-(2-(Ethylamino)propyl)-2-methoxyphenol | C12H19NO2

4-(2-(Ethylamino)propyl)-2-methoxyphenol

  • Molecular FormulaC12H19NO2
  • Average mass209.285 Da
  • Monoisotopic mass209.141586 Da
  • ChemSpider ID114789

More details:

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

4-(2-(Ethylamino)propyl)-2-methoxyphenol
4-[2-(Ethylamino)propyl]-2-methoxyphenol [ACD/IUPAC Name]
4-[2-(Ethylamino)propyl]-2-methoxyphenol [German] [ACD/IUPAC Name]
4-[2-(Éthylamino)propyl]-2-méthoxyphénol [French] [ACD/IUPAC Name]
Phenol, 4-(2-(ethylamino)propyl)-2-methoxy-
Phenol, 4-[2-(ethylamino)propyl]-2-methoxy- [ACD/Index Name]
335275-27-9 [RN]
69389-97-5 [RN]
7148-14-3 [RN]
OHMeO-Et-amphetamine
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 326.8±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.2±3.0 kJ/mol
Flash Point: 151.4±23.7 °C
Index of Refraction: 1.520
Molar Refractivity: 61.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.44
ACD/LogD (pH 5.5): -1.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 41 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 203.4±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.94E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000272 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):  6988
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23314 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 :   1.93E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.341E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -9.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.163
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1041
   Biowin2 (Non-Linear Model)     :   0.9925
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6845  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6373  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3512
   Biowin6 (MITI Non-Linear Model):   0.2033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4855
 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):  0.0363 Pa (0.000272 mm Hg)
  Log Koa (Koawin est  ): 11.163
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.27E-005 
       Octanol/air (Koa) model:  0.0357 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00298 
       Mackay model           :  0.00657 
       Octanol/air (Koa) model:  0.741 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.1166 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.964 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00478 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3495
      Log Koc:  3.543 

 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 = 0.884 (BCF = 7.655)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.389E+007  hours   (1.829E+006 days)
    Half-Life from Model Lake : 4.788E+008  hours   (1.995E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  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       0.000182        1.93         1000       
   Water     22              900          1000       
   Soil      77.9            1.8e+003     1000       
   Sediment  0.0912          8.1e+003     0          
     Persistence Time: 1.45e+003 hr

Click to predict properties on the Chemicalize site


Advertisement