ChemSpider 2D Image | Pargolol | C16H23NO3

Pargolol

  • Molecular FormulaC16H23NO3
  • Average mass277.359 Da
  • Monoisotopic mass277.167786 Da
  • ChemSpider ID61927

More details:






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

1-(tert-Butylamino)-3-(o-(2-propynyloxy)phenoxy)-2-propanol
1-(tert-Butylamino)-3-[2-(prop-2-yn-1-yloxy)phenoxy]propan-2-ol
1-[(2-Methyl-2-propanyl)amino]-3-[2-(2-propin-1-yloxy)phenoxy]-2-propanol [German] [ACD/IUPAC Name]
1-[(2-Methyl-2-propanyl)amino]-3-[2-(2-propyn-1-yloxy)phenoxy]-2-propanol [ACD/IUPAC Name]
1-[(2-Méthyl-2-propanyl)amino]-3-[2-(2-propyn-1-yloxy)phénoxy]-2-propanol [French] [ACD/IUPAC Name]
2-Propanol, 1-[(1,1-dimethylethyl)amino]-3-[2-(2-propyn-1-yloxy)phenoxy]- [ACD/Index Name]
47082-97-3 [RN]
Pargololum [Latin] [INN]
UNII:5OPO851W5L
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

KO-1400 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 418.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.8±3.0 kJ/mol
Flash Point: 206.6±28.7 °C
Index of Refraction: 1.524
Molar Refractivity: 79.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.87
ACD/LogD (pH 5.5): -0.92
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.37
Polar Surface Area: 51 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 260.0±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) =  1.65
    Log Kow (Exper. database match) =  2.32
       Exper. Ref:  Recanatini,M (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.51E-008  (Modified Grain method)
    Subcooled liquid VP: 1.1E-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):  1764
       log Kow used: 2.32 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3439.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.761E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (exp database)
  Log Kaw used:  -11.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.562
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0079
   Biowin2 (Non-Linear Model)     :   0.9832
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4423  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6211  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6712
   Biowin6 (MITI Non-Linear Model):   0.5025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4596
 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):  0.000147 Pa (1.1E-006 mm Hg)
  Log Koa (Koawin est  ): 13.562
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0205 
       Octanol/air (Koa) model:  8.95 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.425 
       Mackay model           :  0.621 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.9048 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.044 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.523 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  379.1
      Log Koc:  2.579 

 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 = 0.436 (BCF = 2.731)
       log Kow used: 2.32 (expkow database)

 Volatilization from Water:
    Henry LC:  1.4E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.965E+009  hours   (2.902E+008 days)
    Half-Life from Model Lake : 7.598E+010  hours   (3.166E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       2.25e-006       2.09         1000       
   Water     18.1            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  0.109           8.1e+003     0          
     Persistence Time: 1.58e+003 hr




                    

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