ChemSpider 2D Image | Tulobuterol Base | C12H18ClNO

Tulobuterol Base

  • Molecular FormulaC12H18ClNO
  • Average mass227.730 Da
  • Monoisotopic mass227.107697 Da
  • ChemSpider ID600012

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(1R)-1-(2-Chlorophenyl)-2-[(2-methyl-2-propanyl)amino]ethanol [ACD/IUPAC Name]
(1R)-1-(2-Chlorophényl)-2-[(2-méthyl-2-propanyl)amino]éthanol [French] [ACD/IUPAC Name]
(1R)-1-(2-Chlorphenyl)-2-[(2-methyl-2-propanyl)amino]ethanol [German] [ACD/IUPAC Name]
(1R)-2-(tert-Butylamino)-1-(2-chlorophenyl)ethanol
Benzenemethanol, 2-chloro-α-[[(1,1-dimethylethyl)amino]methyl]-, (αR)- [ACD/Index Name]
Tulobuterol Base
(1R)-2-(tert-butylamino)-1-(2-chlorophenyl)ethan-1-ol
(R)-TULOBUTEROL
152693-33-9 [RN]
MFCD00867022 [MDL number]
More...

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

Lopac-T-6050 [DBID]
NCGC00016034-01 [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: 338.2±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.4±3.0 kJ/mol
Flash Point: 158.3±23.7 °C
Index of Refraction: 1.533
Molar Refractivity: 64.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.53
ACD/LogD (pH 5.5): -0.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.11
Polar Surface Area: 32 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 207.3±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-005  (Modified Grain method)
    Subcooled liquid VP: 5.11E-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):  3657
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16109 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.057E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -8.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.605
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5853
   Biowin2 (Non-Linear Model)     :   0.1498
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4616  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3731  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3766
   Biowin6 (MITI Non-Linear Model):   0.1280
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1517
 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):  0.00681 Pa (5.11E-005 mm Hg)
  Log Koa (Koawin est  ): 10.605
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00044 
       Octanol/air (Koa) model:  0.00989 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0157 
       Mackay model           :  0.034 
       Octanol/air (Koa) model:  0.442 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.3282 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.522 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0248 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  334.5
      Log Koc:  2.524 

 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 = 0.400 (BCF = 2.509)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.819E+006  hours   (3.258E+005 days)
    Half-Life from Model Lake :  8.53E+007  hours   (3.554E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       0.001           3.04         1000       
   Water     18.8            900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 1.55e+003 hr

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