ChemSpider 2D Image | N-(4-Chlorophenyl)-N'-[2-(4-morpholinyl)ethyl]-6-(1-pyrrolidinyl)-1,3,5-triazine-2,4-diamine | C19H26ClN7O

N-(4-Chlorophenyl)-N'-[2-(4-morpholinyl)ethyl]-6-(1-pyrrolidinyl)-1,3,5-triazine-2,4-diamine

  • Molecular FormulaC19H26ClN7O
  • Average mass403.909 Da
  • Monoisotopic mass403.188751 Da
  • ChemSpider ID3321615

More details:

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

1,3,5-Triazine-2,4-diamine, N2-(4-chlorophenyl)-N4-[2-(4-morpholinyl)ethyl]-6-(1-pyrrolidinyl)- [ACD/Index Name]
N-(4-Chlorophenyl)-N'-[2-(4-morpholinyl)ethyl]-6-(1-pyrrolidinyl)-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
N-(4-Chlorophényl)-N'-[2-(4-morpholinyl)éthyl]-6-(1-pyrrolidinyl)-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
N-(4-Chlorphenyl)-N'-[2-(4-morpholinyl)ethyl]-6-(1-pyrrolidinyl)-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]

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

ChemDiv1_017001 [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: 607.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.2±3.0 kJ/mol
Flash Point: 320.9±34.3 °C
Index of Refraction: 1.655
Molar Refractivity: 110.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.11
ACD/LogD (pH 5.5): 1.04
ACD/BCF (pH 5.5): 1.77
ACD/KOC (pH 5.5): 22.65
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 28.03
ACD/KOC (pH 7.4): 357.85
Polar Surface Area: 78 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 68.4±3.0 dyne/cm
Molar Volume: 302.2±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.41E-011  (Modified Grain method)
    Subcooled liquid VP: 7.18E-009 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):  6.273
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.739 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.584E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -14.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.260
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8430
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0659  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2396  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5606
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.8969
 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):  9.57E-007 Pa (7.18E-009 mm Hg)
  Log Koa (Koawin est  ): 19.260
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.13 
       Octanol/air (Koa) model:  4.47E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.1207 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.580 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.516E+004
      Log Koc:  4.401 

 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 = 2.291 (BCF = 195.5)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.391E+013  hours   (1.829E+012 days)
    Half-Life from Model Lake :  4.79E+014  hours   (1.996E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       7.99e-009       1.16         1000       
   Water     3.77            4.32e+003    1000       
   Soil      92.7            8.64e+003    1000       
   Sediment  3.51            3.89e+004    0          
     Persistence Time: 8.37e+003 hr

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