ChemSpider 2D Image | 2-Methyl-4-(3-nitrophenyl)pyrimidine | C11H9N3O2

2-Methyl-4-(3-nitrophenyl)pyrimidine

  • Molecular FormulaC11H9N3O2
  • Average mass215.208 Da
  • Monoisotopic mass215.069473 Da
  • ChemSpider ID2097787

More details:






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

2-Methyl-4-(3-nitrophenyl)pyrimidin [German] [ACD/IUPAC Name]
2-Methyl-4-(3-nitrophenyl)pyrimidine [ACD/IUPAC Name]
2-Méthyl-4-(3-nitrophényl)pyrimidine [French] [ACD/IUPAC Name]
Pyrimidine, 2-methyl-4-(3-nitrophenyl)- [ACD/Index Name]
874774-08-0 [RN]
http://en.atomaxchem.com/874774-08-0.html
MFCD01763849 [MDL number]

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

ZINC00096318 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 371.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.4±3.0 kJ/mol
Flash Point: 178.3±23.2 °C
Index of Refraction: 1.606
Molar Refractivity: 58.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.39
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 13.35
ACD/KOC (pH 5.5): 222.47
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 13.35
ACD/KOC (pH 7.4): 222.49
Polar Surface Area: 72 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 55.5±3.0 dyne/cm
Molar Volume: 169.3±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) =  -0.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-013  (Modified Grain method)
    Subcooled liquid VP: 3.93E-011 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):  4.665e+004
       log Kow used: -0.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2283.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.823E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.13  (KowWin est)
  Log Kaw used:  -16.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.827
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6993
   Biowin2 (Non-Linear Model)     :   0.6261
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6465  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4673  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1504
   Biowin6 (MITI Non-Linear Model):   0.0807
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5460
 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):  5.24E-009 Pa (3.93E-011 mm Hg)
  Log Koa (Koawin est  ): 16.827
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  573 
       Octanol/air (Koa) model:  1.65E+004 
   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 =   1.9033 E-12 cm3/molecule-sec
      Half-Life =     5.620 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    67.436 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    :  905.6
      Log Koc:  2.957 

 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: -0.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.189E+015  hours   (1.329E+014 days)
    Half-Life from Model Lake : 3.478E+016  hours   (1.449E+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       1.25e-007       135          1000       
   Water     46              900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 979 hr




                    

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