ChemSpider 2D Image | 1,1,3,3-Tetramethyl-2-tritylguanidine | C24H27N3

1,1,3,3-Tetramethyl-2-tritylguanidine

  • Molecular FormulaC24H27N3
  • Average mass357.491 Da
  • Monoisotopic mass357.220490 Da
  • ChemSpider ID3471708

More details:

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

1,1,3,3-Tetramethyl-2-tritylguanidin [German] [ACD/IUPAC Name]
1,1,3,3-Tetramethyl-2-tritylguanidine [ACD/IUPAC Name]
1,1,3,3-Tétraméthyl-2-tritylguanidine [French] [ACD/IUPAC Name]
Guanidine, N,N,N',N'-tetramethyl-N''-(triphenylmethyl)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 490.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 250.4±28.7 °C
Index of Refraction: 1.556
Molar Refractivity: 116.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.98
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 19.66
ACD/KOC (pH 5.5): 79.28
ACD/LogD (pH 7.4): 2.65
ACD/BCF (pH 7.4): 20.12
ACD/KOC (pH 7.4): 81.15
Polar Surface Area: 19 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 36.7±7.0 dyne/cm
Molar Volume: 361.4±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) =  5.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-008  (Modified Grain method)
    Subcooled liquid VP: 5.2E-007 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):  0.1713
       log Kow used: 5.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4429 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.28E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.366E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.28  (KowWin est)
  Log Kaw used:  -10.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.870
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7777
   Biowin2 (Non-Linear Model)     :   0.8329
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2630  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1932  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1589
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5933
 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):  6.93E-005 Pa (5.2E-007 mm Hg)
  Log Koa (Koawin est  ): 15.870
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0433 
       Octanol/air (Koa) model:  1.82E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.61 
       Mackay model           :  0.776 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.9465 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.856 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.693 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.59E+006
      Log Koc:  6.819 

 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 = 3.369 (BCF = 2339)
       log Kow used: 5.28 (estimated)

 Volatilization from Water:
    Henry LC:  6.28E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.763E+009  hours   (7.345E+007 days)
    Half-Life from Model Lake : 1.923E+010  hours   (8.013E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              84.79  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    84.07  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       1.03e-005       1.71         1000       
   Water     6.66            900          1000       
   Soil      65.8            1.8e+003     1000       
   Sediment  27.5            8.1e+003     0          
     Persistence Time: 2.5e+003 hr

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