ChemSpider 2D Image | MFCD00487796 | C19H18N4O5

MFCD00487796

  • Molecular FormulaC19H18N4O5
  • Average mass382.370 Da
  • Monoisotopic mass382.127716 Da
  • ChemSpider ID2110028

More details:

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

1-(6-METHYL-2,4-BIS(3-NITROPHENYL)-1,2,3,4-TETRAHYDRO-5-PYRIMIDINYL)ETHANONE
1-[6-Methyl-2,4-bis(3-nitrophenyl)-1,2,3,4-tetrahydro-5-pyrimidinyl]ethanon [German] [ACD/IUPAC Name]
1-[6-Methyl-2,4-bis(3-nitrophenyl)-1,2,3,4-tetrahydro-5-pyrimidinyl]ethanone [ACD/IUPAC Name]
1-[6-Méthyl-2,4-bis(3-nitrophényl)-1,2,3,4-tétrahydro-5-pyrimidinyl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[1,2,3,4-tetrahydro-6-methyl-2,4-bis(3-nitrophenyl)-5-pyrimidinyl]- [ACD/Index Name]
MFCD00487796
1-[6-methyl-2,4-bis(3-nitrophenyl)-1,2,3,4-tetrahydropyrimidin-5-yl]ethan-1-one
5-acetyl-2,6-bis(3-nitrophenyl)-4-methyl-1,2,3,6-tetrahydropyrimidine

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

CBDivE_006807 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 588.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.9±3.0 kJ/mol
Flash Point: 309.8±30.1 °C
Index of Refraction: 1.608
Molar Refractivity: 100.6±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.21
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 70.26
ACD/KOC (pH 5.5): 707.12
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 78.60
ACD/KOC (pH 7.4): 790.95
Polar Surface Area: 133 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 291.1±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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.01E-012  (Modified Grain method)
    Subcooled liquid VP: 1.65E-009 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):  560.4
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  358.87 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.29E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.089E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -14.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.236
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2699
   Biowin2 (Non-Linear Model)     :   0.0034
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0414  (months      )
   Biowin4 (Primary Survey Model) :   3.1436  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5692
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4858
 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):  2.2E-007 Pa (1.65E-009 mm Hg)
  Log Koa (Koawin est  ): 16.236
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.6 
       Octanol/air (Koa) model:  4.23E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 372.2790 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.686 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    36.855000 E-17 cm3/molecule-sec
      Half-Life =     0.031 Days (at 7E11 mol/cm3)
      Half-Life =     44.777 Min
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.325E+004
      Log Koc:  4.366 

 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 = 0.620 (BCF = 4.171)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  7.29E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.57E+013  hours   (6.544E+011 days)
    Half-Life from Model Lake : 1.713E+014  hours   (7.139E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       5.09e-007       0.358        1000       
   Water     29.8            1.44e+003    1000       
   Soil      70.1            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.64e+003 hr

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