ChemSpider 2D Image | 4-HYDROXYPROPRANOLOL-4-O-SULFATE | C16H21NO6S

4-HYDROXYPROPRANOLOL-4-O-SULFATE

  • Molecular FormulaC16H21NO6S
  • Average mass355.406 Da
  • Monoisotopic mass355.108948 Da
  • ChemSpider ID119654

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

1-Naphthalenol, 4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]-, 1-(hydrogen sulfate) [ACD/Index Name]
4-[2-Hydroxy-3-(isopropylamino)propoxy]-1-naphthyl hydrogen sulfate [ACD/IUPAC Name]
4-[2-Hydroxy-3-(isopropylamino)propoxy]-1-naphthylhydrogensulfat [German] [ACD/IUPAC Name]
4-HYDROXYPROPRANOLOL-4-O-SULFATE
4-HYDROXYPROPRANOLOL-4-O-SULFATE, (-)-
4-HYDROXYPROPRANOLOL-4-O-SULFATE, (+)-
87075-33-0 [RN]
Hydrogénosulfate de 4-[2-hydroxy-3-(isopropylamino)propoxy]-1-naphtyle [French] [ACD/IUPAC Name]
(±)-4?-Hydroxy propranolol sulfate
(±)-4′-Hydroxy propranolol sulfate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

FRG22A758K [DBID]
UNII:FRG22A758K [DBID]
49696X76X5 [DBID]
732V74P0LS [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.608
    Molar Refractivity: 91.1±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.27
    ACD/LogD (pH 5.5): -2.02
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.03
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 113 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 56.9±3.0 dyne/cm
    Molar Volume: 263.2±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) =  -0.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E-014  (Modified Grain method)
    Subcooled liquid VP: 5.43E-012 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):  1.209e+005
       log Kow used: -0.37 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.45E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.392E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.37  (KowWin est)
  Log Kaw used:  -16.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.370
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0228
   Biowin2 (Non-Linear Model)     :   0.9197
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5401  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5848  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0921
   Biowin6 (MITI Non-Linear Model):   0.0137
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3127
 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):  7.24E-010 Pa (5.43E-012 mm Hg)
  Log Koa (Koawin est  ): 16.370
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.14E+003 
       Octanol/air (Koa) model:  5.75E+003 
   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 = 309.6210 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.873 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1994
      Log Koc:  3.300 

 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: -0.37 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.48E+015  hours   (1.033E+014 days)
    Half-Life from Model Lake : 2.706E+016  hours   (1.127E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.53e-006       0.829        1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr

    Click to predict properties on the Chemicalize site


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