ChemSpider 2D Image | T-BUTYLNORSYNEPHRINE | C12H19NO2

T-BUTYLNORSYNEPHRINE

  • Molecular FormulaC12H19NO2
  • Average mass209.285 Da
  • Monoisotopic mass209.141586 Da
  • ChemSpider ID22291

More details:

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

4-{1-Hydroxy-2-[(2-methyl-2-propanyl)amino]ethyl}phenol [ACD/IUPAC Name]
4-{1-Hydroxy-2-[(2-methyl-2-propanyl)amino]ethyl}phenol [German] [ACD/IUPAC Name]
4-{1-Hydroxy-2-[(2-méthyl-2-propanyl)amino]éthyl}phénol [French] [ACD/IUPAC Name]
96948-64-0 [RN]
Benzenemethanol, α-(((1,1-dimethylethyl)amino)methyl)-4-hydroxy-, (±)-
Benzenemethanol, α-[[(1,1-dimethylethyl)amino]methyl]-4-hydroxy- [ACD/Index Name]
T-BUTYLNORSYNEPHRINE
(1RS)-2-[(1,1-Dimethylethyl)amino]-1-(4-hydroxyphenyl)ethanol
3-13-00-02243 [Beilstein]
4-(2-(tert-Butylamino)-1-hydroxyethyl)phenol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4RM5R3DQXG [DBID]
UNII:4RM5R3DQXG [DBID]
BRN 3260793 [DBID]
Kwd 2066 [DBID]
Kwd-2066 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 361.8±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.1±3.0 kJ/mol
    Flash Point: 131.6±14.3 °C
    Index of Refraction: 1.545
    Molar Refractivity: 61.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.20
    ACD/LogD (pH 5.5): -1.76
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.90
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 52 Å2
    Polarizability: 24.3±0.5 10-24cm3
    Surface Tension: 43.0±3.0 dyne/cm
    Molar Volume: 193.8±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) =  1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37E-006  (Modified Grain method)
    Subcooled liquid VP: 1.56E-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):  1.589e+005
       log Kow used: 1.15 (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
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.107E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -12.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.337
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8923
   Biowin2 (Non-Linear Model)     :   0.8100
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7653  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6048  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4895
   Biowin6 (MITI Non-Linear Model):   0.3366
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3313
 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):  0.00208 Pa (1.56E-005 mm Hg)
  Log Koa (Koawin est  ): 13.337
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00144 
       Octanol/air (Koa) model:  5.33 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0495 
       Mackay model           :  0.103 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.9227 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.044 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0765 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  327.7
      Log Koc:  2.516 

 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 = -0.467 (BCF = 0.3416)
       log Kow used: 1.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.327E+010  hours   (2.22E+009 days)
    Half-Life from Model Lake : 5.811E+011  hours   (2.421E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       3.7e-007        2.09         1000       
   Water     33.2            360          1000       
   Soil      66.7            720          1000       
   Sediment  0.0689          3.24e+003    0          
     Persistence Time: 620 hr

    Click to predict properties on the Chemicalize site


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