ChemSpider 2D Image | N,N-Dimethyl-4-[(6-propoxy-3-pyridazinyl)oxy]-6-(1-pyrrolidinyl)-1,3,5-triazin-2-amine | C16H23N7O2

N,N-Dimethyl-4-[(6-propoxy-3-pyridazinyl)oxy]-6-(1-pyrrolidinyl)-1,3,5-triazin-2-amine

  • Molecular FormulaC16H23N7O2
  • Average mass345.400 Da
  • Monoisotopic mass345.191315 Da
  • ChemSpider ID4984902

More details:

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

1,3,5-Triazin-2-amine, N,N-dimethyl-4-[(6-propoxy-3-pyridazinyl)oxy]-6-(1-pyrrolidinyl)- [ACD/Index Name]
N,N-Dimethyl-4-[(6-propoxy-3-pyridazinyl)oxy]-6-(1-pyrrolidinyl)-1,3,5-triazin-2-amin [German] [ACD/IUPAC Name]
N,N-Dimethyl-4-[(6-propoxy-3-pyridazinyl)oxy]-6-(1-pyrrolidinyl)-1,3,5-triazin-2-amine [ACD/IUPAC Name]
N,N-Diméthyl-4-[(6-propoxy-3-pyridazinyl)oxy]-6-(1-pyrrolidinyl)-1,3,5-triazin-2-amine [French] [ACD/IUPAC Name]
876900-60-6 [RN]
AC1O5HX3
AGN-PC-0LU5IF
AKOS000565349
dimethyl[4-(6-propoxypyridazin-3-yloxy)-6-pyrrolidinyl(1,3,5-triazin-2-yl)]amine
HMS1633O22
More...

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

BAS 12326218 [DBID]
ZINC05016898 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 578.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.6±3.0 kJ/mol
    Flash Point: 303.6±32.9 °C
    Index of Refraction: 1.595
    Molar Refractivity: 93.6±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 0.91
    ACD/LogD (pH 5.5): 1.40
    ACD/BCF (pH 5.5): 6.82
    ACD/KOC (pH 5.5): 136.65
    ACD/LogD (pH 7.4): 1.41
    ACD/BCF (pH 7.4): 6.98
    ACD/KOC (pH 7.4): 139.86
    Polar Surface Area: 89 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 62.2±3.0 dyne/cm
    Molar Volume: 275.7±3.0 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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-010  (Modified Grain method)
    Subcooled liquid VP: 3.27E-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):  1.522
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0995 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.75E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.027E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -7.499  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.759
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4459
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5642  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8701  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2176
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8935
 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):  4.36E-006 Pa (3.27E-008 mm Hg)
  Log Koa (Koawin est  ): 11.759
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.688 
       Octanol/air (Koa) model:  0.141 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  0.919 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.3971 E-12 cm3/molecule-sec
      Half-Life =     0.341 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.088 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  642.4
      Log Koc:  2.808 

 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 = 2.260 (BCF = 181.8)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  7.75E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.404E+006  hours   (5.85E+004 days)
    Half-Life from Model Lake : 1.532E+007  hours   (6.382E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       0.0245          8.18         1000       
   Water     4.57            4.32e+003    1000       
   Soil      91.6            8.64e+003    1000       
   Sediment  3.84            3.89e+004    0          
     Persistence Time: 6.62e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement