ChemSpider 2D Image | 4-[2-(Ethylamino)ethyl]-1,2-benzenediol | C10H15NO2

4-[2-(Ethylamino)ethyl]-1,2-benzenediol

  • Molecular FormulaC10H15NO2
  • Average mass181.232 Da
  • Monoisotopic mass181.110275 Da
  • ChemSpider ID156133

More details:






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

1,2-Benzenediol, 4-[2-(ethylamino)ethyl]- [ACD/Index Name]
4-[2-(Ethylamino)ethyl]-1,2-benzenediol [ACD/IUPAC Name]
4-[2-(Éthylamino)éthyl]-1,2-benzènediol [French] [ACD/IUPAC Name]
4-[2-(Ethylamino)ethyl]-1,2-benzoldiol [German] [ACD/IUPAC Name]
21581-33-9 [RN]
4-(2-(Ethylamino)ethyl)benzene-1,2-diol
4-[2-(ethylamino)ethyl]benzene-1,2-diol
Benzene-1,2-diol, 4-(2-ethylaminoethyl)-
N-ethyldopamine

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

Density: 1.1±0.1 g/cm3
Boiling Point: 340.3±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.7±3.0 kJ/mol
Flash Point: 147.2±14.3 °C
Index of Refraction: 1.565
Molar Refractivity: 52.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.79
ACD/LogD (pH 5.5): -1.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 52 Å2
Polarizability: 20.8±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 160.9±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.97E-006  (Modified Grain method)
    Subcooled liquid VP: 6.03E-005 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):  1.525e+005
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0945e+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 :   2.56E-014  atm-m3/mole
   Group Method:   8.29E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.246E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -11.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.310
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1014
   Biowin2 (Non-Linear Model)     :   0.9809
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8610  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6404  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4029
   Biowin6 (MITI Non-Linear Model):   0.2891
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7391
 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):  0.00804 Pa (6.03E-005 mm Hg)
  Log Koa (Koawin est  ): 13.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000373 
       Octanol/air (Koa) model:  5.01 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0133 
       Mackay model           :  0.029 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.9775 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.910 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0211 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4910
      Log Koc:  3.691 

 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 = 0.327 (BCF = 2.126)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  8.29E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.508E+010  hours   (3.962E+009 days)
    Half-Life from Model Lake : 1.037E+012  hours   (4.322E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       1.81e-007       1.82         1000       
   Water     31.2            360          1000       
   Soil      68.7            720          1000       
   Sediment  0.0687          3.24e+003    0          
     Persistence Time: 635 hr




                    

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