ChemSpider 2D Image | 4,6-Dichloro-N-methyl-N-nitroso-5-pyrimidinamine | C5H4Cl2N4O

4,6-Dichloro-N-methyl-N-nitroso-5-pyrimidinamine

  • Molecular FormulaC5H4Cl2N4O
  • Average mass207.018 Da
  • Monoisotopic mass205.976212 Da
  • ChemSpider ID221022

More details:

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

4,6-Dichlor-N-methyl-N-nitroso-5-pyrimidinamin [German] [ACD/IUPAC Name]
4,6-Dichloro-N-methyl-N-nitroso-5-pyrimidinamine [ACD/IUPAC Name]
4,6-Dichloro-N-méthyl-N-nitroso-5-pyrimidinamine [French] [ACD/IUPAC Name]
5-Pyrimidinamine, 4,6-dichloro-N-methyl-N-nitroso- [ACD/Index Name]
4,6-dichloro-n-methyl-n-nitrosopyrimidin-5-amine
5-PYRIMIDINAMINE,4,6-DICHLORO-N-METHYL-N-NITROSO-
7355-46-6 [RN]

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

NSC73738 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 361.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.7±3.0 kJ/mol
Flash Point: 172.4±27.9 °C
Index of Refraction: 1.661
Molar Refractivity: 46.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.95
ACD/LogD (pH 5.5): 0.87
ACD/BCF (pH 5.5): 2.71
ACD/KOC (pH 5.5): 71.11
ACD/LogD (pH 7.4): 0.87
ACD/BCF (pH 7.4): 2.71
ACD/KOC (pH 7.4): 71.11
Polar Surface Area: 58 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 56.9±7.0 dyne/cm
Molar Volume: 124.5±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) =  0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.16E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000616 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):  9590
       log Kow used: 0.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9225.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.71E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.034E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.73  (KowWin est)
  Log Kaw used:  -3.632  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.362
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2403
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9434  (months      )
   Biowin4 (Primary Survey Model) :   3.2369  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0873
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1435
 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):  0.0821 Pa (0.000616 mm Hg)
  Log Koa (Koawin est  ): 4.362
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.65E-005 
       Octanol/air (Koa) model:  5.65E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00132 
       Mackay model           :  0.00291 
       Octanol/air (Koa) model:  4.52E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3897 E-12 cm3/molecule-sec
      Half-Life =     7.697 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    92.362 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00212 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  58.74
      Log Koc:  1.769 

 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: 0.73 (estimated)

 Volatilization from Water:
    Henry LC:  5.71E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        149  hours   (6.208 days)
    Half-Life from Model Lake :       1746  hours   (72.75 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.06            185          1000       
   Water     52.6            1.44e+003    1000       
   Soil      43.3            2.88e+003    1000       
   Sediment  0.108           1.3e+004     0          
     Persistence Time: 694 hr

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