ChemSpider 2D Image | 1-(2-{[4,6-Bis(diethylamino)-1,3,5-triazin-2-yl]oxy}ethyl)-3-phenylurea | C20H31N7O2

1-(2-{[4,6-Bis(diethylamino)-1,3,5-triazin-2-yl]oxy}ethyl)-3-phenylurea

  • Molecular FormulaC20H31N7O2
  • Average mass401.506 Da
  • Monoisotopic mass401.253937 Da
  • ChemSpider ID3567921

More details:

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

1-(2-{[4,6-Bis(diethylamino)-1,3,5-triazin-2-yl]oxy}ethyl)-3-phenylharnstoff [German] [ACD/IUPAC Name]
1-(2-{[4,6-Bis(diethylamino)-1,3,5-triazin-2-yl]oxy}ethyl)-3-phenylurea [ACD/IUPAC Name]
1-(2-{[4,6-Bis(diéthylamino)-1,3,5-triazin-2-yl]oxy}éthyl)-3-phénylurée [French] [ACD/IUPAC Name]
Urea, N-[2-[[4,6-bis(diethylamino)-1,3,5-triazin-2-yl]oxy]ethyl]-N'-phenyl- [ACD/Index Name]
1-[2-(4,6-Bis-diethylamino-[1,3,5]triazin-2-yloxy)-ethyl]-3-phenyl-urea
1-[2-[[4,6-bis(diethylamino)-1,3,5-triazin-2-yl]oxy]ethyl]-3-phenylurea
300731-69-5 [RN]

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

MLS000552510 [DBID]
SMR000146025 [DBID]
ZINC04142082 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.605
    Molar Refractivity: 116.4±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 2.32
    ACD/LogD (pH 5.5): 2.73
    ACD/BCF (pH 5.5): 65.57
    ACD/KOC (pH 5.5): 641.54
    ACD/LogD (pH 7.4): 2.85
    ACD/BCF (pH 7.4): 86.39
    ACD/KOC (pH 7.4): 845.16
    Polar Surface Area: 96 Å2
    Polarizability: 46.2±0.5 10-24cm3
    Surface Tension: 54.1±3.0 dyne/cm
    Molar Volume: 337.9±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) =  5.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-011  (Modified Grain method)
    Subcooled liquid VP: 1.91E-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):  0.04576
       log Kow used: 5.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0097591 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.235E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.64  (KowWin est)
  Log Kaw used:  -12.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.867
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4154
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5203  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7169  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0008
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6352
 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):  2.55E-007 Pa (1.91E-009 mm Hg)
  Log Koa (Koawin est  ): 17.867
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.8 
       Octanol/air (Koa) model:  1.81E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.8308 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.286 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.556E+004
      Log Koc:  4.408 

 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 = 3.322 (BCF = 2101)
       log Kow used: 5.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.091E+010  hours   (3.371E+009 days)
    Half-Life from Model Lake : 8.826E+011  hours   (3.678E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              89.81  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.05  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       1.23e-005       2.57         1000       
   Water     1.72            4.32e+003    1000       
   Soil      67.6            8.64e+003    1000       
   Sediment  30.7            3.89e+004    0          
     Persistence Time: 1.17e+004 hr

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