ChemSpider 2D Image | Phentolamine | C17H19N3O

Phentolamine

  • Molecular FormulaC17H19N3O
  • Average mass281.352 Da
  • Monoisotopic mass281.152802 Da
  • ChemSpider ID5571

More details:

Featured data source
The Merck Index Online

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

2-(N-[m-Hydroxyphenyl]-p-toluidinomethyl)imidazoline
200-053-1 [EINECS]
3-(((4,5-Dihydro-1H-imidazol-2-yl)methyl)(p-tolyl)amino)phenol
3-[(4,5-Dihydro-1H-imidazol-2-ylmethyl)(4-methylphenyl)amino]phenol [ACD/IUPAC Name]
3-[(4,5-Dihydro-1H-imidazol-2-ylmethyl)(4-methylphenyl)amino]phenol [German] [ACD/IUPAC Name]
3-[(4,5-Dihydro-1H-imidazol-2-ylméthyl)(4-méthylphényl)amino]phénol [French] [ACD/IUPAC Name]
3-{[(4,5-dihydro-1H-imidazol-2-yl)methyl](4-methylphenyl)amino}phenol
50-60-2 [RN]
Fentolamina [Spanish] [INN]
Phenol, 3-(((4,5-dihydro-1H-imidazol-2-yl)methyl)(4-methylphenyl)amino)-
More...

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

22 [DBID]
BRN 0272944 [DBID]
C 7337 [DBID]
C-7337 [DBID]
DivK1c_000807 [DBID]
HSDB 3382 [DBID]
KBio1_000807 [DBID]
KBio2_000477 [DBID]
KBio2_003045 [DBID]
KBio2_005613 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      C04AB01 Wikidata Q420360
      V03AB36 Wikidata Q420360

    • Chemical Class:

      A substituted aniline that is 3-aminophenol in which the hydrogens of the amino group are replaced by 4-methylphenyl and 4,5-dihydro-1<element>H</element>-imidazol-2-ylmethyl groups respectively. An < greek>alpha</greek>-adrenergic antagonist, it is used for the treatment of hypertension. ChEBI CHEBI:8081
      A substituted aniline that is 3-aminophenol in which the hydrogens of the amino group are replaced by 4-methylphenyl and 4,5-dihydro-1H-imidazol-2-ylmethyl groups respectively. An alpha-adrenergic ant agonist, it is used for the treatment of hypertension. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:8081, CHEBI:8081
  • Gas Chromatography

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

Density: 1.2±0.1 g/cm3
Boiling Point: 551.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.2±3.0 kJ/mol
Flash Point: 287.0±28.7 °C
Index of Refraction: 1.626
Molar Refractivity: 84.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 1.06
ACD/BCF (pH 5.5): 1.24
ACD/KOC (pH 5.5): 10.99
ACD/LogD (pH 7.4): 1.11
ACD/BCF (pH 7.4): 1.40
ACD/KOC (pH 7.4): 12.36
Polar Surface Area: 48 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 46.0±7.0 dyne/cm
Molar Volume: 237.4±7.0 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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.96E-011  (Modified Grain method)
    MP  (exp database):  174.5 deg C
    Subcooled liquid VP: 3.53E-009 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):  21.43
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.493 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.721E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -12.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.416
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5788
   Biowin2 (Non-Linear Model)     :   0.1514
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3041  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1250  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0506
   Biowin6 (MITI Non-Linear Model):   0.0224
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5073
 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):  4.71E-007 Pa (3.53E-009 mm Hg)
  Log Koa (Koawin est  ): 15.416
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.37 
       Octanol/air (Koa) model:  640 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 281.5331 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.354 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.094E+004
      Log Koc:  4.908 

 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 = 1.884 (BCF = 76.55)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.568E+010  hours   (1.903E+009 days)
    Half-Life from Model Lake : 4.983E+011  hours   (2.076E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       2.04e-005       0.912        1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.617           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

Click to predict properties on the Chemicalize site


Advertisement