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Search term: XVCHFWOASRHNAW (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 5-(2-Aminoethyl)-3,6-dimethyl-1,2,4-benzenetriol | C10H15NO3

5-(2-Aminoethyl)-3,6-dimethyl-1,2,4-benzenetriol

  • Molecular FormulaC10H15NO3
  • Average mass197.231 Da
  • Monoisotopic mass197.105194 Da
  • ChemSpider ID384924

More details:

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

1,2,4-Benzenetriol, 5-(2-aminoethyl)-3,6-dimethyl- [ACD/Index Name]
5-(2-Aminoethyl)-3,6-dimethyl-1,2,4-benzenetriol [ACD/IUPAC Name]
5-(2-Aminoéthyl)-3,6-diméthyl-1,2,4-benzènetriol [French] [ACD/IUPAC Name]
5-(2-Aminoethyl)-3,6-dimethyl-1,2,4-benzoltriol [German] [ACD/IUPAC Name]
60059-12-3 [RN]
64632-44-6 [RN]
MFCD20711181

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

AIDS129775 [DBID]
AIDS-129775 [DBID]
NSC 366249 [DBID]
NSC366249 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 411.3±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.0±3.0 kJ/mol
Flash Point: 202.5±20.1 °C
Index of Refraction: 1.629
Molar Refractivity: 54.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 0.22
ACD/LogD (pH 5.5): -2.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 87 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 63.0±3.0 dyne/cm
Molar Volume: 153.8±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) =  0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-007  (Modified Grain method)
    Subcooled liquid VP: 3.42E-006 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):  2.489e+005
       log Kow used: 0.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5039e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Phenols
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-018  atm-m3/mole
   Group Method:   3.88E-019  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.856E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.99  (KowWin est)
  Log Kaw used:  -16.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.333
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3189
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7323  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5199  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4280
   Biowin6 (MITI Non-Linear Model):   0.2557
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4162
 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):  0.000456 Pa (3.42E-006 mm Hg)
  Log Koa (Koawin est  ): 17.333
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00658 
       Octanol/air (Koa) model:  5.28E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.192 
       Mackay model           :  0.345 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 233.5248 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): 0.268 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9048
      Log Koc:  3.957 

 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: 0.99 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-019 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.119E+015  hours   (8.83E+013 days)
    Half-Life from Model Lake : 2.312E+016  hours   (9.633E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       6.47e-012       1.1          1000       
   Water     40.8            900          1000       
   Soil      59.2            1.8e+003     1000       
   Sediment  0.0858          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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