ChemSpider 2D Image | 1-Methyl-N~5~-(3-{[1-(1-piperidinyl)-2,3-dihydro-1H-inden-4-yl]oxy}propyl)-1H-1,2,4-triazole-3,5-diamine | C20H30N6O

1-Methyl-N5-(3-{[1-(1-piperidinyl)-2,3-dihydro-1H-inden-4-yl]oxy}propyl)-1H-1,2,4-triazole-3,5-diamine

  • Molecular FormulaC20H30N6O
  • Average mass370.492 Da
  • Monoisotopic mass370.248108 Da
  • ChemSpider ID111934

More details:






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

1H-1,2,4-Triazole-3,5-diamine, N5-[3-[[2,3-dihydro-1-(1-piperidinyl)-1H-inden-4-yl]oxy]propyl]-1-methyl- [ACD/Index Name]
1-Methyl-N5-(3-{[1-(1-piperidinyl)-2,3-dihydro-1H-inden-4-yl]oxy}propyl)-1H-1,2,4-triazol-3,5-diamin [German] [ACD/IUPAC Name]
1-Methyl-N5-(3-{[1-(1-piperidinyl)-2,3-dihydro-1H-inden-4-yl]oxy}propyl)-1H-1,2,4-triazole-3,5-diamine [ACD/IUPAC Name]
1-Méthyl-N5-(3-{[1-(1-pipéridinyl)-2,3-dihydro-1H-indén-4-yl]oxy}propyl)-1H-1,2,4-triazole-3,5-diamine [French] [ACD/IUPAC Name]
95992-79-3 [RN]
1H-1,2,4-Triazole-3,5-diamine, N(sup 5)-(3-((2,3-dihydro-1-(1-piperidinyl)-1H-iinden-4-yl)oxy)propyl)-1-methyl-
3-Amino-5-(3-(4-(1-piperidinoindanyloxy))propylamino)-1-methyl-1H-1,2,4-triazole

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

5Z9M64KH4E [DBID]
Rgw-2568 [DBID]
Rgw 2568 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 590.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.2±3.0 kJ/mol
Flash Point: 311.2±32.9 °C
Index of Refraction: 1.676
Molar Refractivity: 104.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): -0.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 2.45
ACD/KOC (pH 7.4): 24.23
Polar Surface Area: 81 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 53.6±7.0 dyne/cm
Molar Volume: 278.5±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-010  (Modified Grain method)
    Subcooled liquid VP: 1.38E-008 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):  26.48
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  675.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.209E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -14.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.802
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0850
   Biowin2 (Non-Linear Model)     :   0.0042
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7227  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8170  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3689
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7131
 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):  1.84E-006 Pa (1.38E-008 mm Hg)
  Log Koa (Koawin est  ): 18.802
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63 
       Octanol/air (Koa) model:  1.56E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 191.5537 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.670 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.444E+005
      Log Koc:  5.736 

 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 = 2.233 (BCF = 170.9)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.526E+013  hours   (1.886E+012 days)
    Half-Life from Model Lake : 4.937E+014  hours   (2.057E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       3.99e-009       1.34         1000       
   Water     4.27            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  1.1             3.89e+004    0          
     Persistence Time: 7.95e+003 hr




                    

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