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

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




                    

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