ChemSpider 2D Image | 5GA6I7V01M | C15H25NO3

5GA6I7V01M

  • Molecular FormulaC15H25NO3
  • Average mass267.364 Da
  • Monoisotopic mass267.183441 Da
  • ChemSpider ID142935

More details:






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

4-[2-Hydroxy-3-(isopropylamino)propoxy]-2,3,6-trimethylphenol [ACD/IUPAC Name]
4-[2-Hydroxy-3-(isopropylamino)propoxy]-2,3,6-trimethylphenol [German] [ACD/IUPAC Name]
4-[2-Hydroxy-3-(isopropylamino)propoxy]-2,3,6-triméthylphénol [French] [ACD/IUPAC Name]
57193-14-3 [RN]
5GA6I7V01M
Desacetylmetipranolol
Phenol, 4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]-2,3,6-trimethyl- [ACD/Index Name]
UNII:5GA6I7V01M
4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3,6-trimethylphenol
63677-34-9 [RN]
More...

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

Vufb 6502 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 442.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.7±3.0 kJ/mol
Flash Point: 221.3±28.7 °C
Index of Refraction: 1.531
Molar Refractivity: 77.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): -1.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.47
Polar Surface Area: 62 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 40.2±3.0 dyne/cm
Molar Volume: 250.3±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25E-008  (Modified Grain method)
    Subcooled liquid VP: 5.01E-007 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):  4557
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75391 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.509E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -13.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.912
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3445
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5664  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5459  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5015
   Biowin6 (MITI Non-Linear Model):   0.2845
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2447
 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):  6.68E-005 Pa (5.01E-007 mm Hg)
  Log Koa (Koawin est  ): 15.912
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0449 
       Octanol/air (Koa) model:  2E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.619 
       Mackay model           :  0.782 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 233.7091 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.549 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.7 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  802.9
      Log Koc:  2.905 

 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 = 0.639 (BCF = 4.355)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.398E+011  hours   (3.499E+010 days)
    Half-Life from Model Lake : 9.161E+012  hours   (3.817E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       2.7e-008        1.1          1000       
   Water     15.3            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  0.146           8.1e+003     0          
     Persistence Time: 1.68e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form