ChemSpider 2D Image | 3-[Amino(dimethylamino)methylene]-1,1-dimethylguanidine | C6H15N5

3-[Amino(dimethylamino)methylene]-1,1-dimethylguanidine

  • Molecular FormulaC6H15N5
  • Average mass157.217 Da
  • Monoisotopic mass157.132751 Da
  • ChemSpider ID3511818

More details:

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

3-[Amino(dimethylamino)methylen]-1,1-dimethylguanidin [German] [ACD/IUPAC Name]
3-[Amino(dimethylamino)methylene]-1,1-dimethylguanidine [ACD/IUPAC Name]
3-[Amino(diméthylamino)méthylène]-1,1-diméthylguanidine [French] [ACD/IUPAC Name]
Guanidine, N'-[amino(dimethylamino)methylene]-N,N-dimethyl- [ACD/Index Name]
1-(3,3-dimethylcarbamimidamido)-N,N-dimethylmethanimidamide
1-(N',N'-dimethylcarbamimidamido)-N,N-dimethylmethanimidamide
1,1,5,5-Tetramethyl-biguanide
1-{[amino(dimethylamino)methylidene]amino}-N,N-dimethylmethanimidamide
17417-06-0 [RN]
2-(N,N-dimethylcarbamimidoyl)-1,1-dimethylguanidine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 215.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.2±3.0 kJ/mol
Flash Point: 84.2±22.6 °C
Index of Refraction: 1.521
Molar Refractivity: 44.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.52
ACD/LogD (pH 5.5): -3.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 69 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 36.8±7.0 dyne/cm
Molar Volume: 145.4±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) =  -0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  256.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0105  (Modified Grain method)
    Subcooled liquid VP: 0.0188 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):  2.895e+005
       log Kow used: -0.72 (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 :   3.68E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.503E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.72  (KowWin est)
  Log Kaw used:  -12.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6727
   Biowin2 (Non-Linear Model)     :   0.6849
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8517  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6209  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2461
   Biowin6 (MITI Non-Linear Model):   0.1262
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5178
 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):  2.51 Pa (0.0188 mm Hg)
  Log Koa (Koawin est  ): 12.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E-006 
       Octanol/air (Koa) model:  0.311 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.32E-005 
       Mackay model           :  9.57E-005 
       Octanol/air (Koa) model:  0.961 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.0592 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.812 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.95E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  242.5
      Log Koc:  2.385 

 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: -0.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.68E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.995E+011  hours   (8.312E+009 days)
    Half-Life from Model Lake : 2.176E+012  hours   (9.068E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       8.66e-008       1.62         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr

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