ChemSpider 2D Image | Dipivefrin | C19H29NO5

Dipivefrin

  • Molecular FormulaC19H29NO5
  • Average mass351.437 Da
  • Monoisotopic mass351.204559 Da
  • ChemSpider ID2994

More details:



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(±)-3,4-Dihydroxy-a-[(methylamino)methyl]benzyl Alcohol 3,4-Dipivalate
1-(3',4'-Dipivaloyloxyphenyl)-2-methylamino-1-ethanol
2,2-Dimethylpropanoic acid 4-[1-hydroxy-2-(methylamino)ethyl]-1,2-phenylene ester
4-[1-Hydroxy-2-(methylamino)ethyl]-1,2-phenylen-bis(2,2-dimethylpropanoat) [German] [ACD/IUPAC Name]
4-[1-Hydroxy-2-(methylamino)ethyl]-1,2-phenylene bis(2,2-dimethylpropanoate) [ACD/IUPAC Name]
4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diyl bis(2,2-dimethylpropanoate)
4429
52365-63-6 [RN]
8Q1PVL543G
Bis(2,2-diméthylpropanoate) de 4-[1-hydroxy-2-(méthylamino)éthyl]-1,2-phénylène [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

62O79NUO5M [DBID]
C06963 [DBID]
D02349 [DBID]
K 30081 [DBID]
nchembio747-comp3 [DBID]
Prestwick0_000632 [DBID]
Prestwick1_000632 [DBID]
QNH5S91NRF [DBID]
SPBio_002843 [DBID]
  • Miscellaneous
    • Chemical Class:

      The dipivalate ester of (<plusmn/>)-epinephrine (racepinephrine). A pro-drug of epinephrine, the hydrochloride is used topically as eye drops to reduce intra-ocular pressure in the treatment of open-a ngle glaucoma or ocular hypertension. ChEBI CHEBI:4646

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

Density: 1.1±0.1 g/cm3
Boiling Point: 473.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.6±3.0 kJ/mol
Flash Point: 240.3±28.7 °C
Index of Refraction: 1.511
Molar Refractivity: 96.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.49
ACD/LogD (pH 5.5): -0.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.48
Polar Surface Area: 85 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 320.2±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-008  (Modified Grain method)
    Subcooled liquid VP: 1.4E-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):  221.8
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9295.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.17E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.523E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -11.675  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.535
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8733
   Biowin2 (Non-Linear Model)     :   0.9930
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4631  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6645  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7509
   Biowin6 (MITI Non-Linear Model):   0.4945
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0372
 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):  1.87E-005 Pa (1.4E-007 mm Hg)
  Log Koa (Koawin est  ): 14.535
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.161 
       Octanol/air (Koa) model:  84.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.853 
       Mackay model           :  0.928 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.9485 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.459 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.89 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  189.2
      Log Koc:  2.277 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.067E-001  L/mol-sec
  Kb Half-Life at pH 8:      75.169  days   
  Kb Half-Life at pH 7:       2.058  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.855 (BCF = 7.158)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  5.17E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.123E+010  hours   (8.846E+008 days)
    Half-Life from Model Lake : 2.316E+011  hours   (9.65E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       3.07e-006       2.92         1000       
   Water     13.5            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  0.226           8.1e+003     0          
     Persistence Time: 1.75e+003 hr




                    

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