ChemSpider 2D Image | acetamide, N,N'-(6-hydroxy-2,4-pyrimidinediyl)bis- | C8H10N4O3

acetamide, N,N'-(6-hydroxy-2,4-pyrimidinediyl)bis-

  • Molecular FormulaC8H10N4O3
  • Average mass210.190 Da
  • Monoisotopic mass210.075287 Da
  • ChemSpider ID724043

More details:






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

Acetamide, N,N'-(3,6-dihydro-6-oxo-2,4-pyrimidinediyl)bis- [ACD/Index Name]
acetamide, N,N'-(6-hydroxy-2,4-pyrimidinediyl)bis-
N,N'-(6-Oxo-3,6-dihydropyrimidin-2,4-diyl)diacetamid [German] [ACD/IUPAC Name]
N,N'-(6-Oxo-3,6-dihydropyrimidine-2,4-diyl)diacetamide [ACD/IUPAC Name]
N,N'-(6-Oxo-3,6-dihydropyrimidine-2,4-diyl)diacétamide [French] [ACD/IUPAC Name]
N-[2-(acetylamino)-6-oxo-1,6-dihydro-4-pyrimidinyl]acetamide
40393-82-6 [RN]
N-(4-ACETAMIDO-6-HYDROXYPYRIMIDIN-2-YL)ACETAMIDE
N-(4-acetamido-6-oxo-1,6-dihydropyrimidin-2-yl)acetamide
N-(4-Acetylamino-6-hydroxy-pyrimidin-2-yl)-acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv1_011053 [DBID]
ZINC00350717 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.642
Molar Refractivity: 51.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.83
ACD/LogD (pH 5.5): -1.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.32
ACD/LogD (pH 7.4): -1.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.08
Polar Surface Area: 100 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 56.8±7.0 dyne/cm
Molar Volume: 141.9±7.0 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) =  -4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-012  (Modified Grain method)
    Subcooled liquid VP: 5.18E-010 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):  1e+006
       log Kow used: -4.11 (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 :   6.90E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.057E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.11  (KowWin est)
  Log Kaw used:  -14.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.440
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0678
   Biowin2 (Non-Linear Model)     :   0.9955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6262  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9553  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3471
   Biowin6 (MITI Non-Linear Model):   0.1540
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5323
 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):  6.91E-008 Pa (5.18E-010 mm Hg)
  Log Koa (Koawin est  ): 10.440
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  43.4 
       Octanol/air (Koa) model:  0.00676 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.351 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.1534 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.507 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  162.2
      Log Koc:  2.210 

 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: -4.11 (estimated)

 Volatilization from Water:
    Henry LC:  6.9E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.23E+013  hours   (5.126E+011 days)
    Half-Life from Model Lake : 1.342E+014  hours   (5.592E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.71e-006       2.96         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr




                    

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