ChemSpider 2D Image | Guancidine | C7H14N4

Guancidine

  • Molecular FormulaC7H14N4
  • Average mass154.213 Da
  • Monoisotopic mass154.121841 Da
  • ChemSpider ID13575

More details:

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

1113-10-6 [RN]
1-Cyan-3-(2-methyl-2-butanyl)guanidin [German] [ACD/IUPAC Name]
1-Cyano-3-(2-methyl-2-butanyl)guanidine [ACD/IUPAC Name]
1-Cyano-3-(2-méthyl-2-butanyl)guanidine [French] [ACD/IUPAC Name]
214-198-3 [EINECS]
2-cyano-1-(1,1-dimethylpropyl)guanidine
Guancidina [Spanish] [INN]
guancidine [French] [INN]
Guancidine [INN]
Guancidinum [Latin] [INN]
More...

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

CL 2422 [DBID]
CL-2422 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 239.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.6±3.0 kJ/mol
Flash Point: 98.5±22.6 °C
Index of Refraction: 1.505
Molar Refractivity: 44.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.99
ACD/LogD (pH 5.5): 0.80
ACD/BCF (pH 5.5): 2.38
ACD/KOC (pH 5.5): 64.70
ACD/LogD (pH 7.4): 0.80
ACD/BCF (pH 7.4): 2.38
ACD/KOC (pH 7.4): 64.70
Polar Surface Area: 74 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 36.5±7.0 dyne/cm
Molar Volume: 150.9±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) =  1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00362  (Modified Grain method)
    Subcooled liquid VP: 0.00836 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):  8987
       log Kow used: 1.06 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.174E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.06  (KowWin est)
  Log Kaw used:  -7.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.261
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4902
   Biowin2 (Non-Linear Model)     :   0.2882
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6463  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4718  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3716
   Biowin6 (MITI Non-Linear Model):   0.2612
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2891
 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):  1.11 Pa (0.00836 mm Hg)
  Log Koa (Koawin est  ): 8.261
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.69E-006 
       Octanol/air (Koa) model:  4.48E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.72E-005 
       Mackay model           :  0.000215 
       Octanol/air (Koa) model:  0.00357 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.6507 E-12 cm3/molecule-sec
      Half-Life =     0.472 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.667 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000156 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  208.7
      Log Koc:  2.319 

 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 = 0.119 (BCF = 1.314)
       log Kow used: 1.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.721E+005  hours   (1.967E+004 days)
    Half-Life from Model Lake : 5.151E+006  hours   (2.146E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.0193          11.3         1000       
   Water     40.1            900          1000       
   Soil      59.8            1.8e+003     1000       
   Sediment  0.0859          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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