ChemSpider 2D Image | Guanethidine | C10H22N4

Guanethidine

  • Molecular FormulaC10H22N4
  • Average mass198.309 Da
  • Monoisotopic mass198.184448 Da
  • ChemSpider ID3398

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

1-[2-(1-Azocanyl)ethyl]guanidin [German] [ACD/IUPAC Name]
1-[2-(1-Azocanyl)ethyl]guanidine [ACD/IUPAC Name]
1-[2-(1-Azocanyl)éthyl]guanidine [French] [ACD/IUPAC Name]
1-[2-(azocan-1-yl)ethyl]guanidine
1024
200-241-3 [EINECS]
55-65-2 [RN]
Guanethidine [INN] [Wiki]
guanéthidine [French] [INN]
guanethidinum [Latin] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS155922 [DBID]
AIDS-155922 [DBID]
C07036 [DBID]
DivK1c_000539 [DBID]
HSDB 3092 [DBID]
KBio1_000539 [DBID]
KBio2_001317 [DBID]
KBio2_003885 [DBID]
KBio2_006453 [DBID]
KBio3_001312 [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 314.8±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.6±3.0 kJ/mol
Flash Point: 144.2±28.4 °C
Index of Refraction: 1.568
Molar Refractivity: 56.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.05
ACD/LogD (pH 5.5): -3.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 65 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 46.2±7.0 dyne/cm
Molar Volume: 174.1±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) =  0.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000196  (Modified Grain method)
    Subcooled liquid VP: 0.000866 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):  6780
       log Kow used: 0.96 (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 :   6.14E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.543E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.96  (KowWin est)
  Log Kaw used:  -11.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.560
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4479
   Biowin2 (Non-Linear Model)     :   0.1161
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5061  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2736  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2742
   Biowin6 (MITI Non-Linear Model):   0.1788
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0269
 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):  0.115 Pa (0.000866 mm Hg)
  Log Koa (Koawin est  ): 12.560
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.6E-005 
       Octanol/air (Koa) model:  0.891 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000938 
       Mackay model           :  0.00207 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.2661 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.866 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00151 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4089
      Log Koc:  3.612 

 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: 0.96 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.343E+010  hours   (5.595E+008 days)
    Half-Life from Model Lake : 1.465E+011  hours   (6.104E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       8e-007          1.73         1000       
   Water     41.1            900          1000       
   Soil      58.8            1.8e+003     1000       
   Sediment  0.086           8.1e+003     0          
     Persistence Time: 1.05e+003 hr




                    

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