ChemSpider 2D Image | N,N-bis((3,5-dimethylpyrazol-1-yl)methyl)aniline | C18H23N5

N,N-bis((3,5-dimethylpyrazol-1-yl)methyl)aniline

  • Molecular FormulaC18H23N5
  • Average mass309.409 Da
  • Monoisotopic mass309.195343 Da
  • ChemSpider ID358300

More details:

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

1H-Pyrazole-1-methanamine, N-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-3,5-dimethyl-N-phenyl- [ACD/Index Name]
N,N-bis((3,5-dimethylpyrazol-1-yl)methyl)aniline
N,N-Bis[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]anilin [German] [ACD/IUPAC Name]
N,N-Bis[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]aniline [ACD/IUPAC Name]
N,N-Bis[(3,5-diméthyl-1H-pyrazol-1-yl)méthyl]aniline [French] [ACD/IUPAC Name]
3,3',5,5'-tetramethyl-N,N-Bis(pyrazol-1-ylmethyl)aniline
85264-36-4 [RN]

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

NCI60_041418 [DBID]
NSC720859 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 465.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 235.5±28.7 °C
Index of Refraction: 1.608
Molar Refractivity: 95.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.00
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 481.68
ACD/KOC (pH 5.5): 2891.32
ACD/LogD (pH 7.4): 3.84
ACD/BCF (pH 7.4): 484.88
ACD/KOC (pH 7.4): 2910.51
Polar Surface Area: 39 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 41.1±7.0 dyne/cm
Molar Volume: 275.1±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.32E-008  (Modified Grain method)
    Subcooled liquid VP: 1.72E-006 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):  4.986
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.369 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.527E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -8.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.137
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7418
   Biowin2 (Non-Linear Model)     :   0.6224
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9832  (months      )
   Biowin4 (Primary Survey Model) :   2.8441  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0290
   Biowin6 (MITI Non-Linear Model):   0.0132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1237
 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):  0.000229 Pa (1.72E-006 mm Hg)
  Log Koa (Koawin est  ): 12.137
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0131 
       Octanol/air (Koa) model:  0.337 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.321 
       Mackay model           :  0.511 
       Octanol/air (Koa) model:  0.964 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.9164 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.589 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.416 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3389
      Log Koc:  3.530 

 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 = 2.308 (BCF = 203.3)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.103E+006  hours   (2.959E+005 days)
    Half-Life from Model Lake : 7.748E+007  hours   (3.228E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       0.00107         1.18         1000       
   Water     8.76            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.11            1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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