ChemSpider 2D Image | N,N',N''-(5-Nitroso-2,4,6-pyrimidinetriyl)triacetamide | C10H12N6O4

N,N',N''-(5-Nitroso-2,4,6-pyrimidinetriyl)triacetamide

  • Molecular FormulaC10H12N6O4
  • Average mass280.240 Da
  • Monoisotopic mass280.092010 Da
  • ChemSpider ID282031

More details:

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

Acetamide, N,N',N''-(5-nitroso-2,4,6-pyrimidinetriyl)tris- [ACD/Index Name]
N,N',N''-(5-Nitroso-2,4,6-pyrimidinetriyl)triacetamide [ACD/IUPAC Name]
N,N',N''-(5-Nitroso-2,4,6-pyrimidinetriyl)triacétamide [French] [ACD/IUPAC Name]
N,N',N''-(5-Nitroso-2,4,6-pyrimidintriyl)triacetamid [German] [ACD/IUPAC Name]
1090-42-2 [RN]
ACETAMIDE,N,N',N'-(5-NITROSO-2,4,6-PYRIMIDINETRIYL)TRIS-
Acetamide,N,N',N''-(5-nitroso-2,4,6-pyrimidinetriyl)tris- (8CI,9CI)
N-(2,6-DIACETAMIDO-5-NITROSOPYRIMIDIN-4-YL)ACETAMIDE

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

AIDS029233 [DBID]
AIDS-029233 [DBID]
NSC 255324 [DBID]
NSC255324 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.670
Molar Refractivity: 67.3±0.5 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 0.50
ACD/LogD (pH 5.5): 0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 29.73
ACD/LogD (pH 7.4): 0.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 29.64
Polar Surface Area: 143 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 61.7±7.0 dyne/cm
Molar Volume: 179.9±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) =  -0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-012  (Modified Grain method)
    Subcooled liquid VP: 4.04E-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):  2089
       log Kow used: -0.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1609e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.860E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.50  (KowWin est)
  Log Kaw used:  -16.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.477
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2446
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4172  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0597  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2595
   Biowin6 (MITI Non-Linear Model):   0.0547
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1063
 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):  5.39E-008 Pa (4.04E-010 mm Hg)
  Log Koa (Koawin est  ): 16.477
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  55.7 
       Octanol/air (Koa) model:  7.36E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.3751 E-12 cm3/molecule-sec
      Half-Life =     0.341 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.091 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  165.7
      Log Koc:  2.219 

 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: -0.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.799E+015  hours   (1.583E+014 days)
    Half-Life from Model Lake : 4.144E+016  hours   (1.727E+015 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       1.31e-008       8.18         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr

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