ChemSpider 2D Image | Guanidine | CH5N3


  • Molecular FormulaCH5N3
  • Average mass59.070 Da
  • Monoisotopic mass59.048347 Da
  • ChemSpider ID3400

More details:

Featured data source

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

113-00-8 [RN]
204-021-8 [EINECS]
Guanidin [German] [ACD/IUPAC Name]
Guanidine [ACD/Index Name] [ACD/IUPAC Name]
Guanidine [French] [ACD/IUPAC Name]
(4-Aminobutyl) guanidine

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

AIDS122342 [DBID]
AIDS-122342 [DBID]
BRN 0506044 [DBID]
CHEBI:24435 [DBID]
MFCD00013027 [DBID]
NCIOpen2_007946 [DBID]
NSC7296 (SULFATE, 2:1) [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 132.9±23.0 °C at 760 mmHg
Vapour Pressure: 8.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.0±3.0 kJ/mol
Flash Point: 34.2±22.6 °C
Index of Refraction: 1.595
Molar Refractivity: 12.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 5
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: -1.81
ACD/LogD (pH 5.5): -3.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 76 Å2
Polarizability: 5.1±0.5 10-24cm3
Surface Tension: 82.9±7.0 dyne/cm
Molar Volume: 37.9±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) =  -1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  149.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21  (Modified Grain method)
    MP  (exp database):  50 deg C
    Subcooled liquid VP: 3.75 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):  1e+006
       log Kow used: -1.63 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1840 mg/L (20 deg C)
        Exper. Ref:  GREENWALD,I (1926)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1840.00
       Exper. Ref:  GREENWALD,I (1926)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.718E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.63  (KowWin est)
  Log Kaw used:  -9.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.389
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7194
   Biowin2 (Non-Linear Model)     :   0.8975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0686  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7625  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5364
   Biowin6 (MITI Non-Linear Model):   0.6943
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  500 Pa (3.75 mm Hg)
  Log Koa (Koawin est  ): 7.389
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6E-009 
       Octanol/air (Koa) model:  6.01E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.17E-007 
       Mackay model           :  4.8E-007 
       Octanol/air (Koa) model:  0.000481 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.0000 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.056 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.48E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.78
      Log Koc:  1.296 

 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: -1.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.923E+007  hours   (8.013E+005 days)
    Half-Life from Model Lake : 2.098E+008  hours   (8.741E+006 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       0.000551        6.11         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr


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