ChemSpider 2D Image | 1,1,3,3-Tetramethylguanidine | C5H13N3

1,1,3,3-Tetramethylguanidine

  • Molecular FormulaC5H13N3
  • Average mass115.177 Da
  • Monoisotopic mass115.110947 Da
  • ChemSpider ID59832

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

1,1,3,3-Tetramethylguanidin [German] [ACD/IUPAC Name]
1,1,3,3-Tetramethylguanidine [ACD/IUPAC Name] [Wiki]
1,1,3,3-Tétraméthylguanidine [French] [ACD/IUPAC Name]
1N1&YUM&N1&1 [WLN]
201-302-7 [EINECS]
80-70-6 [RN]
Guanidine, N,N,N',N'-tetramethyl- [ACD/Index Name]
N,N,N',N'-Tetramethylguanidine
N,N,N′,N′-Tetramethylguanidine
Tetramethyl guanidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

241768_ALDRICH [DBID]
AI3-51030 [DBID]
CCRIS 6689 [DBID]
NSC 148309 [DBID]
NSC148309 [DBID]
NSC47014 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 163.2±9.0 °C at 760 mmHg
Vapour Pressure: 2.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.0±3.0 kJ/mol
Flash Point: 60.0±0.0 °C
Index of Refraction: 1.456
Molar Refractivity: 34.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.41
ACD/LogD (pH 5.5): -1.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 30 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 27.7±7.0 dyne/cm
Molar Volume: 127.6±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) =  -0.28
    Log Kow (Exper. database match) =  0.41
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  163.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -5.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  52-54 @ 11 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.664e+004
       log Kow used: 0.41 (expkow database)
       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 :   5.43E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.921E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.41  (exp database)
  Log Kaw used:  -7.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.064
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6927
   Biowin2 (Non-Linear Model)     :   0.7979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9446  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6816  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3711
   Biowin6 (MITI Non-Linear Model):   0.3270
 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):  259 Pa (1.94 mm Hg)
  Log Koa (Koawin est  ): 8.064
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.16E-008 
       Octanol/air (Koa) model:  2.84E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.19E-007 
       Mackay model           :  9.28E-007 
       Octanol/air (Koa) model:  0.00227 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.0592 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.936 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.73E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  58.58
      Log Koc:  1.768 

 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: 0.41 (expkow database)

 Volatilization from Water:
    Henry LC:  5.43E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.157E+006  hours   (4.822E+004 days)
    Half-Life from Model Lake : 1.262E+007  hours   (5.26E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       0.012           1.87         1000       
   Water     38.1            360          1000       
   Soil      61.8            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 570 hr




                    

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