ChemSpider 2D Image | 995 | C12H19NO2

995

  • Molecular FormulaC12H19NO2
  • Average mass209.285 Da
  • Monoisotopic mass209.141586 Da
  • ChemSpider ID2204

More details:



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(±)-Bamethane
223-043-9 [EINECS]
3703-79-5 [RN]
4-[2-(Butylamino)-1-hydroxyethyl]phenol [ACD/IUPAC Name]
4-[2-(Butylamino)-1-hydroxyethyl]phenol [German] [ACD/IUPAC Name]
4-[2-(Butylamino)-1-hydroxyéthyl]phénol [French] [ACD/IUPAC Name]
995
a-[(Butylamino)methyl]-4-hydroxybenzenemethanol
a-[(Butylamino)methyl]-p-hydroxybenzyl Alcohol
Bamethan
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

. [DBID]
04HHY2247F [DBID]
BRN 1107993 [DBID]
S6CHL299YU [DBID]
ZERO/006019 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1872 (estimated with error: 89) NIST Spectra mainlib_248797, replib_298609, replib_120496
      1735 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 220 C; CAS no: 3703795; Active phase: SE-30; Carrier gas: N2; Substrate: 1% se-30 on Anachrom ABS(80-100mesh); Data type: Kovats RI; Authors: Musumarra, G.; Scarlata, G.; Romano, G.; Cappello, G.; Clementi, S.; Giulietti, G., Qualitative organic analysis. Part 2. Identification of drugs by principal components analysis of standardized TLC data in four eluent systems and of retention indices on SE 30, J. Anal. Toxicol., 11, 1987, 154-163.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 375.2±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.7±3.0 kJ/mol
Flash Point: 141.2±14.3 °C
Index of Refraction: 1.546
Molar Refractivity: 61.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.56
ACD/LogD (pH 5.5): -1.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.04
Polar Surface Area: 52 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 44.8±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) =  1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.32E-007  (Modified Grain method)
    MP  (exp database):  124 deg C
    Subcooled liquid VP: 7.09E-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):  1.277e+005
       log Kow used: 1.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.4105e+005 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]:  1.579E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (KowWin est)
  Log Kaw used:  -12.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.447
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1847
   Biowin2 (Non-Linear Model)     :   0.9934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2758  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0273  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5693
   Biowin6 (MITI Non-Linear Model):   0.5429
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5849
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000945 Pa (7.09E-006 mm Hg)
  Log Koa (Koawin est  ): 13.447
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00317 
       Octanol/air (Koa) model:  6.87 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.103 
       Mackay model           :  0.202 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.8340 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.945 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.153 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  505.2
      Log Koc:  2.703 

 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 = -0.381 (BCF = 0.416)
       log Kow used: 1.26 (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:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       6.18e-007       1.89         1000       
   Water     29.2            208          1000       
   Soil      70.7            416          1000       
   Sediment  0.0587          1.87e+003    0          
     Persistence Time: 409 hr




                    

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