ChemSpider 2D Image | Midodrine | C12H18N2O4

Midodrine

  • Molecular FormulaC12H18N2O4
  • Average mass254.282 Da
  • Monoisotopic mass254.126663 Da
  • ChemSpider ID4050

More details:



Featured data source



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

255-945-3 [EINECS]
3186
42794-76-3 [RN]
6YE7PBM15H
A 4020 Linz
Acetamide, 2-amino-N-(2-(2,5-dimethoxyphenyl)-2-hydroxyethyl)-
Acetamide, 2-amino-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]- [ACD/Index Name]
Alphamine
Amatine
Hipertan
More...

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

TS 701 [DBID]
C07890 [DBID]
DivK1c_000955 [DBID]
KBio1_000955 [DBID]
KBio2_002121 [DBID]
KBio2_004689 [DBID]
KBio2_007257 [DBID]
KBio3_002650 [DBID]
KBioGR_000763 [DBID]
KBioSS_002121 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      C01CA17 Wikidata Q415051
    • Chemical Class:

      An aromatic ether that is 1,4-dimethoxybenzene which is substituted at position 2 by a 2-(glycylamino)-1-hydroxyethyl group. A direct-acting sympathomimetic with selective <greek>alpha</greek>-adrener gic agonist activity, it is used (generally as its hydrochloride salt) as a peripheral vasoconstrictor in the treatment of certain hypotensive states. The main active moiety is its major metabolite, d eglymidodrine. ChEBI CHEBI:6933
    • Bio Activity:

      Midodrine is an ?1-receptor agonist, for the treatment of dysautonomia and orthostatic hypotension. MedChem Express HY-12749
      Others MedChem Express HY-12749

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

Density: 1.2±0.1 g/cm3
Boiling Point: 529.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.7±3.0 kJ/mol
Flash Point: 274.3±30.1 °C
Index of Refraction: 1.549
Molar Refractivity: 67.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.66
ACD/LogD (pH 5.5): -2.14
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): 8.03
Polar Surface Area: 94 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 211.1±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):  439.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-010  (Modified Grain method)
    Subcooled liquid VP: 1.22E-008 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):  7030
       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
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.91E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.252E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.94  (KowWin est)
  Log Kaw used:  -16.549  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.609
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4130
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6512  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0133  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7817
   Biowin6 (MITI Non-Linear Model):   0.7224
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5739
 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):  1.63E-006 Pa (1.22E-008 mm Hg)
  Log Koa (Koawin est  ): 15.609
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84 
       Octanol/air (Koa) model:  998 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.0063 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.395 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.88
      Log Koc:  1.340 

 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:  6.91E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.351E+015  hours   (5.63E+013 days)
    Half-Life from Model Lake : 1.474E+016  hours   (6.142E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       8.86e-010       2.79         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form