ChemSpider 2D Image | 2616 | C12H19NO3

2616

  • Molecular FormulaC12H19NO3
  • Average mass225.284 Da
  • Monoisotopic mass225.136490 Da
  • ChemSpider ID5210

More details:



Featured data source



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

1-(3,5-Dihydroxyphenyl)-2-(tert-butylamino)ethanol
1,3-Benzenediol, 5-(2-((1,1-dimethylethyl)amino)-1-hydroxyethyl)-
1,3-Benzenediol, 5-[2-[(1,1-dimethylethyl)amino]-1-hydroxyethyl]- [ACD/Index Name]
23031-25-6 [RN]
245-385-8 [EINECS]
2616
2-t-Butylamino-1-(3,5-dihydroxyphenyl)ethanol
5-[2-(tert-Butylamino)-1-hydroxyethyl]benzene-1,3-diol
5-[2-[(1,1-Dimethylethyl)amino]-1-hydroxyethyl]-1,3-benzenediol
5-{1-Hydroxy-2-[(2-methyl-2-propanyl)amino]ethyl}-1,3-benzenediol [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2370513 [DBID]
C07129 [DBID]
CCRIS 4693 [DBID]
DivK1c_000078 [DBID]
KBio1_000078 [DBID]
KBio2_001510 [DBID]
KBio2_004078 [DBID]
KBio2_006646 [DBID]
KBio3_001566 [DBID]
KBioGR_001539 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-34981]
    • Safety:

      20/21/22 Novochemy [NC-34981]
      20/21/36/37/39 Novochemy [NC-34981]
      63-42/43 LKT Labs [T1674]
      GHS07; GHS09 Novochemy [NC-34981]
      H317 H334 H361 LKT Labs [T1674]
      H332; H403 Novochemy [NC-34981]
      None LKT Labs [T1674]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-34981]
      R03AC03 Wikidata Q424340
      R03CC03 Wikidata Q424340
      R52/53 Novochemy [NC-34981]
      Warning Novochemy [NC-34981]
      Xn LKT Labs [T1674]
    • Chemical Class:

      A member of the class of phenylethanolamines that is catechol substuted at position 5 by a 2-(<ital>tert</ital>-butylamino)-1-hydroxyethyl group. ChEBI CHEBI:9449
  • Gas Chromatography

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

Density: 1.2±0.1 g/cm3
Boiling Point: 419.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.9±3.0 kJ/mol
Flash Point: 165.3±17.9 °C
Index of Refraction: 1.571
Molar Refractivity: 63.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.48
ACD/LogD (pH 5.5): -2.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 73 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 50.1±3.0 dyne/cm
Molar Volume: 192.3±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) =  0.67
    Log Kow (Exper. database match) =  0.90
       Exper. Ref:  Takacs-Novak,K et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-007  (Modified Grain method)
    Subcooled liquid VP: 1.52E-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):  2.128e+005
       log Kow used: 0.90 (expkow database)
       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
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.393E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.90  (exp database)
  Log Kaw used:  -16.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.071
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0005
   Biowin2 (Non-Linear Model)     :   0.8939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7864  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6214  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4979
   Biowin6 (MITI Non-Linear Model):   0.3160
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5074
 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):  0.000203 Pa (1.52E-006 mm Hg)
  Log Koa (Koawin est  ): 17.071
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0148 
       Octanol/air (Koa) model:  2.89E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.348 
       Mackay model           :  0.542 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 282.9576 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.216 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.445 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  530.8
      Log Koc:  2.725 

 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: 0.90 (expkow database)

 Volatilization from Water:
    Henry LC:  1.65E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.326E+014  hours   (2.219E+013 days)
    Half-Life from Model Lake :  5.81E+015  hours   (2.421E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  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       6.08e-011       0.907        1000       
   Water     35.3            360          1000       
   Soil      64.6            720          1000       
   Sediment  0.0695          3.24e+003    0          
     Persistence Time: 604 hr




                    

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