ChemSpider 2D Image | TX-1041 | C4H6N6O

TX-1041

  • Molecular FormulaC4H6N6O
  • Average mass154.130 Da
  • Monoisotopic mass154.060303 Da
  • ChemSpider ID63676

More details:

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

1006-23-1 [RN]
158990 [Beilstein]
2,4,6-Pyrimidinetriamine, 5-nitroso- [ACD/Index Name]
40CQ76T75O
5-Nitroso-2,4,6-pyrimidinetriamine [ACD/IUPAC Name]
5-Nitroso-2,4,6-pyrimidinetriamine [French] [ACD/IUPAC Name]
5-Nitroso-2,4,6-pyrimidintriamin [German] [ACD/IUPAC Name]
5-Nitrosopyrimidin-2,4,6-triamin
5-Nitrosopyrimidine-2,4,6-triamine [ACD/IUPAC Name]
T6N CNJ BZ DZ ENO FZ [WLN]
More...

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

AI3-61621 [DBID]
AIDS023042 [DBID]
AIDS-023042 [DBID]
CCRIS 4388 [DBID]
CCRIS 4693 [DBID]
NSC 67309 [DBID]
NSC 677554 [DBID]
NSC67309 [DBID]
NSC677554 [DBID]
ZINC03861400 [DBID]

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

Density: 2.2±0.1 g/cm3
Boiling Point: 602.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.7±3.0 kJ/mol
Flash Point: 318.4±34.3 °C
Index of Refraction: 1.964
Molar Refractivity: 34.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 6
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: -0.98
ACD/LogD (pH 5.5): -0.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.32
ACD/LogD (pH 7.4): -0.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.58
Polar Surface Area: 133 Å2
Polarizability: 13.6±0.5 10-24cm3
Surface Tension: 138.4±7.0 dyne/cm
Molar Volume: 70.1±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) =  -2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000217 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: -2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0782e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-meta)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.78E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.184E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.08  (KowWin est)
  Log Kaw used:  -12.709  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.629
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0271
   Biowin2 (Non-Linear Model)     :   0.0074
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4537  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3002  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2195
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0026
 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):  0.0289 Pa (0.000217 mm Hg)
  Log Koa (Koawin est  ): 10.629
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000104 
       Octanol/air (Koa) model:  0.0104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00373 
       Mackay model           :  0.00823 
       Octanol/air (Koa) model:  0.455 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00598 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  41.52
      Log Koc:  1.618 

 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: -2.08 (estimated)

 Volatilization from Water:
    Henry LC:  4.78E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.521E+011  hours   (6.336E+009 days)
    Half-Life from Model Lake : 1.659E+012  hours   (6.912E+010 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       6.73e-008       1.28         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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