ChemSpider 2D Image | Biguanide | C2H7N5

Biguanide

  • Molecular FormulaC2H7N5
  • Average mass101.110 Da
  • Monoisotopic mass101.070145 Da
  • ChemSpider ID5726

More details:



Featured data source



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

200-251-8 [EINECS]
56-03-1 [RN]
Biguanide [Wiki]
Diamide imidodicarbonimidique [French] [ACD/IUPAC Name]
Imidodicarbonimidic diamide [ACD/IUPAC Name]
Imidodikohlenstoffimiddiamid [German] [ACD/IUPAC Name]
1,2,3-triimidodicarbonic diamide
3,3-diamino-2-azaprop-2-enamidine
Amidinoguanidine
More...

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

AI3-52571 [DBID]
C07672 [DBID]
CHEBI:3095 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 189.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.6±3.0 kJ/mol
Flash Point: 68.3±22.6 °C
Index of Refraction: 1.733
Molar Refractivity: 22.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 7
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: -2.61
ACD/LogD (pH 5.5): -3.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 112 Å2
Polarizability: 8.9±0.5 10-24cm3
Surface Tension: 106.0±7.0 dyne/cm
Molar Volume: 56.1±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) =  -2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  245.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0166  (Modified Grain method)
    Subcooled liquid VP: 0.0334 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: -2.07 (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 :   1.58E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.208E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.07  (KowWin est)
  Log Kaw used:  -14.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.120
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6994
   Biowin2 (Non-Linear Model)     :   0.8282
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9757  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7019  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4113
   Biowin6 (MITI Non-Linear Model):   0.4029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  4.45 Pa (0.0334 mm Hg)
  Log Koa (Koawin est  ): 12.120
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.74E-007 
       Octanol/air (Koa) model:  0.324 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.43E-005 
       Mackay model           :  5.39E-005 
       Octanol/air (Koa) model:  0.963 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.0000 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.037 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.91E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  81.85
      Log Koc:  1.913 

 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: -2.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.726E+012  hours   (1.553E+011 days)
    Half-Life from Model Lake : 4.065E+013  hours   (1.694E+012 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       3.72e-009       4.08         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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