ChemSpider 2D Image | methylguanidine | C2H7N3

methylguanidine

  • Molecular FormulaC2H7N3
  • Average mass73.097 Da
  • Monoisotopic mass73.063995 Da
  • ChemSpider ID9707

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

1-Methylguanidin [German] [ACD/IUPAC Name]
1-Methylguanidine [ACD/IUPAC Name]
1-Méthylguanidine [French] [ACD/IUPAC Name]
207-312-8 [EINECS]
207-438-3 [EINECS]
461-58-5 [RN]
471-29-4 [RN]
Guanidine, N-methyl- [ACD/Index Name]
methylguanidine
N1-Methylguanidine
More...

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

5L0H5Q9VAG [DBID]
M9B1R0C16H [DBID]
C02294 [DBID]
CHEBI:16628 [DBID]
UNII:5L0H5Q9VAG [DBID]
UNII-5L0H5Q9VAG [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 95.9±23.0 °C at 760 mmHg
Vapour Pressure: 44.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.6±3.0 kJ/mol
Flash Point: 11.8±22.6 °C
Index of Refraction: 1.514
Molar Refractivity: 18.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.49
ACD/LogD (pH 5.5): -2.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 62 Å2
Polarizability: 7.3±0.5 10-24cm3
Surface Tension: 44.3±7.0 dyne/cm
Molar Volume: 61.3±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) =  -1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  130.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -24.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.62  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.08 (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 :   5.13E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.253E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.08  (KowWin est)
  Log Kaw used:  -8.678  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.598
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7127
   Biowin2 (Non-Linear Model)     :   0.8777
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0376  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7423  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4951
   Biowin6 (MITI Non-Linear Model):   0.6070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7565
 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):  1.19E+003 Pa (8.9 mm Hg)
  Log Koa (Koawin est  ): 7.598
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.53E-009 
       Octanol/air (Koa) model:  9.73E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.13E-008 
       Mackay model           :  2.02E-007 
       Octanol/air (Koa) model:  0.000778 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.1360 E-12 cm3/molecule-sec
      Half-Life =     0.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.046 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.47E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.21
      Log Koc:  1.582 

 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: -1.08 (estimated)

 Volatilization from Water:
    Henry LC:  5.13E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.758E+006  hours   (4.066E+005 days)
    Half-Life from Model Lake : 1.064E+008  hours   (4.435E+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       0.00121         6.09         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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