ChemSpider 2D Image | 1-(3,6-Dihydro-1(2H)-pyridinyl)-3-(4-pyridinyl)urea | C11H14N4O

1-(3,6-Dihydro-1(2H)-pyridinyl)-3-(4-pyridinyl)urea

  • Molecular FormulaC11H14N4O
  • Average mass218.255 Da
  • Monoisotopic mass218.116760 Da
  • ChemSpider ID113618

More details:






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

1-(3,6-Dihydro-1(2H)-pyridinyl)-3-(4-pyridinyl)harnstoff [German] [ACD/IUPAC Name]
1-(3,6-Dihydro-1(2H)-pyridinyl)-3-(4-pyridinyl)urea [ACD/IUPAC Name]
1-(3,6-Dihydro-1(2H)-pyridinyl)-3-(4-pyridinyl)urée [French] [ACD/IUPAC Name]
Urea, N-(3,6-dihydro-1(2H)-pyridinyl)-N'-4-pyridinyl- [ACD/Index Name]
102671-35-2 [RN]
N-(4-Pyridylcarbamoyl)amino 1,2,3,6-tetrahydropyridine
UREA,N-(3,6-DIHYDRO-1(2H)-PYRIDINYL)-N'-4-PYRIDINYL-

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

FR 64822 [DBID]
FR-64822 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.619
Molar Refractivity: 61.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.66
ACD/LogD (pH 5.5): -0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.75
ACD/LogD (pH 7.4): 0.59
ACD/BCF (pH 7.4): 1.65
ACD/KOC (pH 7.4): 49.15
Polar Surface Area: 57 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 59.0±5.0 dyne/cm
Molar Volume: 175.2±5.0 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) =  0.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-006  (Modified Grain method)
    Subcooled liquid VP: 2.34E-005 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):  1.134e+004
       log Kow used: 0.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.81E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.811E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.58  (KowWin est)
  Log Kaw used:  -12.706  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.286
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4891
   Biowin2 (Non-Linear Model)     :   0.1508
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5027  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5141  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2392
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5883
 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):  0.00312 Pa (2.34E-005 mm Hg)
  Log Koa (Koawin est  ): 13.286
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000962 
       Octanol/air (Koa) model:  4.74 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0336 
       Mackay model           :  0.0714 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.0137 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.492 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0525 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  701.9
      Log Koc:  2.846 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.58 (estimated)

 Volatilization from Water:
    Henry LC:  4.81E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.798E+011  hours   (7.493E+009 days)
    Half-Life from Model Lake : 1.962E+012  hours   (8.174E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       6.8e-008        0.942        1000       
   Water     44              900          1000       
   Soil      55.9            1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1.01e+003 hr




                    

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