ChemSpider 2D Image | Ditolylguanidine | C15H17N3

Ditolylguanidine

  • Molecular FormulaC15H17N3
  • Average mass239.316 Da
  • Monoisotopic mass239.142242 Da
  • ChemSpider ID7056

More details:

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

Ditolylguanidine [Wiki]
1,2-Bis(2-methylphenyl)guanidin [German] [ACD/IUPAC Name]
1,2-Bis(2-methylphenyl)guanidine [ACD/IUPAC Name]
1,2-Bis(2-méthylphényl)guanidine [French] [ACD/IUPAC Name]
1,3-Bis(o-tolyl)guanidine
1,3-Di-o-tolylguanidine
1R BMYUM&MR B1 [WLN]
202-577-6 [EINECS]
97-39-2 [RN]
Di-o-tolylguanidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00008513 [DBID]
207713_ALDRICH [DBID]
AI3-14630 [DBID]
AIDS019336 [DBID]
AIDS-019336 [DBID]
BRN 2653884 [DBID]
CNS 1001 [DBID]
HSDB 5307 [DBID]
NCGC00024819-01 [DBID]
NCI60_004115 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Safety:

      24-26-37-45 Alfa Aesar B25127
      25-36/37/38-43 Alfa Aesar B25127
      6.1 Alfa Aesar B25127
      Danger Alfa Aesar B25127
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar B25127
      H301-H315-H319-H317-H335 Alfa Aesar B25127
      P261-P280-P301+P310-P305+P351+P338-P405-P501a Alfa Aesar B25127
      TOXIC Alfa Aesar B25127

    • Bio Activity:

      Displays high and roughly equal affinity for both ?1 and ?2 receptors. Tocris Bioscience 0841, 841
      Displays high and roughly equal affinity for both sigma1 and sigma2 receptors. Tocris Bioscience 841
      High affinity ligand (?1 = ?2) Tocris Bioscience 0841, 841
      High affinity ligand (sigma1 = sigma2) Tocris Bioscience 841
      Other Pharmacology Tocris Bioscience 841
      Sigma Receptors Tocris Bioscience 841
      Sigma-Related Tocris Bioscience 841
  • Gas Chromatography

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

Density: 1.1±0.1 g/cm3
Boiling Point: 396.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.6±3.0 kJ/mol
Flash Point: 193.3±28.7 °C
Index of Refraction: 1.585
Molar Refractivity: 74.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 1.29
ACD/BCF (pH 5.5): 1.92
ACD/KOC (pH 5.5): 15.66
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 20.15
ACD/KOC (pH 7.4): 163.97
Polar Surface Area: 50 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 39.6±7.0 dyne/cm
Molar Volume: 221.5±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.61E-006  (Modified Grain method)
    Subcooled liquid VP: 4.04E-005 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):  135.3
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  640.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.67E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.402E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -9.450  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.330
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5092
   Biowin2 (Non-Linear Model)     :   0.2419
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3856  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2570  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0089
   Biowin6 (MITI Non-Linear Model):   0.0174
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9487
 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):  0.00539 Pa (4.04E-005 mm Hg)
  Log Koa (Koawin est  ): 13.330
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000557 
       Octanol/air (Koa) model:  5.25 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0197 
       Mackay model           :  0.0427 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.1485 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.622 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0312 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.604E+004
      Log Koc:  4.205 

 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 = 2.284 (BCF = 192.2)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  8.67E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.045E+008  hours   (4.353E+006 days)
    Half-Life from Model Lake :  1.14E+009  hours   (4.749E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       6.45e-005       3.24         1000       
   Water     11.1            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  1.98            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

Click to predict properties on the Chemicalize site


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