ChemSpider 2D Image | Hydroxycarteolol | C16H24N2O4

Hydroxycarteolol

  • Molecular FormulaC16H24N2O4
  • Average mass308.373 Da
  • Monoisotopic mass308.173615 Da
  • ChemSpider ID111020

More details:

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

2(1H)-Quinolinone, 5-[3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]-3,4-dihydro-8-hydroxy- [ACD/Index Name]
59826-22-1 [RN]
8-Hydroxy-5-{2-hydroxy-3-[(2-methyl-2-propanyl)amino]propoxy}-3,4-dihydro-2(1H)-chinolinon [German] [ACD/IUPAC Name]
8-Hydroxy-5-{2-hydroxy-3-[(2-méthyl-2-propanyl)amino]propoxy}-3,4-dihydro-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
8-Hydroxy-5-{2-hydroxy-3-[(2-methyl-2-propanyl)amino]propoxy}-3,4-dihydro-2(1H)-quinolinone [ACD/IUPAC Name]
8-Hydroxycarteolol
Hydroxycarteolol
2(1H)-Quinolinone, 5-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-3,4-dihydro-8-hydroxy-
5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydroquinoline-2,8-diol

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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 571.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.2±3.0 kJ/mol
Flash Point: 299.5±30.1 °C
Index of Refraction: 1.562
Molar Refractivity: 83.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.90
ACD/LogD (pH 5.5): -1.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.10
Polar Surface Area: 91 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 257.0±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) =  0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-012  (Modified Grain method)
    Subcooled liquid VP: 1.53E-010 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):  1740
       log Kow used: 0.94 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.29E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.498E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.94  (KowWin est)
  Log Kaw used:  -19.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.530
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2419
   Biowin2 (Non-Linear Model)     :   0.9962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3592  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6758  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4727
   Biowin6 (MITI Non-Linear Model):   0.1992
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2825
 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):  2.04E-008 Pa (1.53E-010 mm Hg)
  Log Koa (Koawin est  ): 20.530
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  147 
       Octanol/air (Koa) model:  8.32E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.1028 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.608 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  120.2
      Log Koc:  2.080 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.94 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.635E+018  hours   (6.811E+016 days)
    Half-Life from Model Lake : 1.783E+019  hours   (7.43E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       6.67e-011       1.22         1000       
   Water     41.3            900          1000       
   Soil      58.6            1.8e+003     1000       
   Sediment  0.0861          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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