ChemSpider 2D Image | 4-(2-Aminoethyl)-1,2,3-benzenetriol | C8H11NO3

4-(2-Aminoethyl)-1,2,3-benzenetriol

  • Molecular FormulaC8H11NO3
  • Average mass169.178 Da
  • Monoisotopic mass169.073898 Da
  • ChemSpider ID167814

More details:

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

1,2,3-Benzenetriol, 4-(2-aminoethyl)- [ACD/Index Name]
4-(2-Aminoethyl)-1,2,3-benzenetriol [ACD/IUPAC Name]
4-(2-Aminoéthyl)-1,2,3-benzènetriol [French] [ACD/IUPAC Name]
4-(2-Aminoethyl)-1,2,3-benzoltriol [German] [ACD/IUPAC Name]
4-(2-aminoethyl)benzene-1,2,3-triol
2-Hydroxydopamine
4228-71-1 [RN]
54163-66-5 [RN]
Amino??thylpyrogallol
MFCD08448780

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

Density: 1.4±0.1 g/cm3
Boiling Point: 393.7±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.9±3.0 kJ/mol
Flash Point: 191.9±26.5 °C
Index of Refraction: 1.664
Molar Refractivity: 45.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: -0.47
ACD/LogD (pH 5.5): -3.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 87 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 76.0±3.0 dyne/cm
Molar Volume: 121.2±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) =  0.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-006  (Modified Grain method)
    Subcooled liquid VP: 1.49E-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):  1e+006
       log Kow used: 0.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   9.15E-019  atm-m3/mole
   Group Method:   3.38E-019  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.293E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.32  (KowWin est)
  Log Kaw used:  -16.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.747
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2229
   Biowin2 (Non-Linear Model)     :   0.9934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9440  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6975  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4449
   Biowin6 (MITI Non-Linear Model):   0.3469
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9689
 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):  0.00199 Pa (1.49E-005 mm Hg)
  Log Koa (Koawin est  ): 16.747
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00151 
       Octanol/air (Koa) model:  1.37E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0517 
       Mackay model           :  0.108 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 233.2528 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.550 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0798 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3243
      Log Koc:  3.511 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.32 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-019 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.253E+015  hours   (9.388E+013 days)
    Half-Life from Model Lake : 2.458E+016  hours   (1.024E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       8.37e-012       1.1          1000       
   Water     37.9            360          1000       
   Soil      62              720          1000       
   Sediment  0.0707          3.24e+003    0          
     Persistence Time: 586 hr

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