ChemSpider 2D Image | Guanadrel | C10H19N3O2

Guanadrel

  • Molecular FormulaC10H19N3O2
  • Average mass213.277 Da
  • Monoisotopic mass213.147720 Da
  • ChemSpider ID35305

More details:



Featured data source



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

1-(1,4-Dioxaspiro[4.5]dec-2-ylmethyl)guanidin [German] [ACD/IUPAC Name]
1-(1,4-Dioxaspiro[4.5]dec-2-ylmethyl)guanidine [ACD/IUPAC Name]
1-(1,4-Dioxaspiro[4.5]déc-2-ylméthyl)guanidine [French] [ACD/IUPAC Name]
40580-59-4 [RN]
765C9332T4
CL 1388R
guanadrelum [Latin]
Guanidine, N-(1,4-dioxaspiro[4.5]dec-2-ylmethyl)- [ACD/Index Name]
Hylorel [Trade name]
More...

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

2590 [DBID]
C07035 [DBID]
HSDB 6536 [DBID]
Prestwick0_000767 [DBID]
Prestwick1_000767 [DBID]
SPBio_002753 [DBID]
  • Miscellaneous
    • Chemical Class:

      A spiroketal resulting from the formal condensation of the keto group of cyclohexanone with the hydroxy groups of 1-(2,3-dihydroxypropyl)guanidine. A postganglionic adrenergic blocking agent formerly used (generally as the sulfate salt) for the management of hypertension, it has been largely superseded by other drugs less likely to cause orthostatic hypotension (dizzy spells on standing up or stre tching). ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:5555, CHEBI:5555

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

Density: 1.4±0.1 g/cm3
Boiling Point: 341.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.5±3.0 kJ/mol
Flash Point: 160.3±27.3 °C
Index of Refraction: 1.619
Molar Refractivity: 53.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.01
ACD/LogD (pH 5.5): -1.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 80 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 55.5±7.0 dyne/cm
Molar Volume: 153.2±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) =  1.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.97E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000549 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):  4028
       log Kow used: 1.13 (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 :   3.75E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.946E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.13  (KowWin est)
  Log Kaw used:  -11.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.944
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2326
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4984  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3671  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3284
   Biowin6 (MITI Non-Linear Model):   0.1509
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6673
 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):  0.0732 Pa (0.000549 mm Hg)
  Log Koa (Koawin est  ): 12.944
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.1E-005 
       Octanol/air (Koa) model:  2.16 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00148 
       Mackay model           :  0.00327 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.3730 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.798 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00237 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.41
      Log Koc:  1.676 

 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 = 0.172 (BCF = 1.486)
       log Kow used: 1.13 (estimated)

 Volatilization from Water:
    Henry LC:  3.75E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.28E+010  hours   (9.5E+008 days)
    Half-Life from Model Lake : 2.487E+011  hours   (1.036E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       4.74e-007       3.6          1000       
   Water     39              900          1000       
   Soil      60.9            1.8e+003     1000       
   Sediment  0.085           8.1e+003     0          
     Persistence Time: 1.08e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement