ChemSpider 2D Image | N,N'-4,6-Pyrimidinediyldiacetamide | C8H10N4O2

N,N'-4,6-Pyrimidinediyldiacetamide

  • Molecular FormulaC8H10N4O2
  • Average mass194.191 Da
  • Monoisotopic mass194.080383 Da
  • ChemSpider ID214934

More details:

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

Acetamide, N,N'-4,6-pyrimidinediylbis- [ACD/Index Name]
N,N'-4,6-Pyrimidindiyldiacetamid [German] [ACD/IUPAC Name]
N,N'-4,6-Pyrimidinediyldiacetamide [ACD/IUPAC Name]
N,N'-4,6-Pyrimidinediyldiacétamide [French] [ACD/IUPAC Name]
7399-91-9 [RN]
AC1L6GFE
AC1Q5NYC
AGN-PC-0JOIS8
AR-1K2772
CHEMBL1455346
More...

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

NSC57890 [DBID]
ZINC01688752 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 539.6±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.7±3.0 kJ/mol
    Flash Point: 280.1±25.9 °C
    Index of Refraction: 1.637
    Molar Refractivity: 51.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.95
    ACD/LogD (pH 5.5): 0.32
    ACD/BCF (pH 5.5): 1.02
    ACD/KOC (pH 5.5): 34.96
    ACD/LogD (pH 7.4): 0.33
    ACD/BCF (pH 7.4): 1.05
    ACD/KOC (pH 7.4): 35.96
    Polar Surface Area: 84 Å2
    Polarizability: 20.2±0.5 10-24cm3
    Surface Tension: 64.8±3.0 dyne/cm
    Molar Volume: 142.0±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) =  -0.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-008  (Modified Grain method)
    Subcooled liquid VP: 1.08E-006 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):  3873
       log Kow used: -0.27 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.07E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.603E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.27  (KowWin est)
  Log Kaw used:  -12.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0754
   Biowin2 (Non-Linear Model)     :   0.9964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6616  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9784  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4049
   Biowin6 (MITI Non-Linear Model):   0.2632
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6497
 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):  0.000144 Pa (1.08E-006 mm Hg)
  Log Koa (Koawin est  ): 12.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0208 
       Octanol/air (Koa) model:  0.531 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.429 
       Mackay model           :  0.625 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.5307 E-12 cm3/molecule-sec
      Half-Life =     1.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.467 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.527 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.27 (estimated)

 Volatilization from Water:
    Henry LC:  6.07E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.344E+011  hours   (5.601E+009 days)
    Half-Life from Model Lake : 1.466E+012  hours   (6.11E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.71e-007       26.9         1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 977 hr

    Click to predict properties on the Chemicalize site


    Advertisement