ChemSpider 2D Image | 4-(3-Methoxy-4-propoxyphenyl)-1,6-dimethyl-5-nitro-3,4-dihydro-2(1H)-pyrimidinone | C16H21N3O5

4-(3-Methoxy-4-propoxyphenyl)-1,6-dimethyl-5-nitro-3,4-dihydro-2(1H)-pyrimidinone

  • Molecular FormulaC16H21N3O5
  • Average mass335.355 Da
  • Monoisotopic mass335.148132 Da
  • ChemSpider ID2641098

More details:






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

2(1H)-Pyrimidinone, 3,4-dihydro-4-(3-methoxy-4-propoxyphenyl)-1,6-dimethyl-5-nitro- [ACD/Index Name]
4-(3-Methoxy-4-propoxyphenyl)-1,6-dimethyl-5-nitro-3,4-dihydro-2(1H)-pyrimidinon [German] [ACD/IUPAC Name]
4-(3-Methoxy-4-propoxyphenyl)-1,6-dimethyl-5-nitro-3,4-dihydro-2(1H)-pyrimidinone [ACD/IUPAC Name]
4-(3-Méthoxy-4-propoxyphényl)-1,6-diméthyl-5-nitro-3,4-dihydro-2(1H)-pyrimidinone [French] [ACD/IUPAC Name]
4-(3-methoxy-4-propoxyphenyl)-1,6-dimethyl-5-nitro-1,2,3,4-tetrahydropyrimidin-2-one
4-(3-Methoxy-4-propoxy-phenyl)-1,6-dimethyl-5-nitro-3,4-dihydro-1H-pyrimidin-2-one
4-(3-methoxy-4-propoxyphenyl)-1,6-dimethyl-5-nitro-3,4-dihydropyrimidin-2(1H)-one
6-(3-methoxy-4-propoxyphenyl)-3,4-dimethyl-5-nitro-1,6-dihydropyrimidin-2-one
610282-46-7 [RN]
MFCD01409514

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

Density: 1.3±0.1 g/cm3
Boiling Point: 526.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.0±3.0 kJ/mol
Flash Point: 271.9±30.1 °C
Index of Refraction: 1.580
Molar Refractivity: 87.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 31.92
ACD/KOC (pH 5.5): 415.16
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 31.76
ACD/KOC (pH 7.4): 413.08
Polar Surface Area: 97 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 52.5±5.0 dyne/cm
Molar Volume: 263.3±5.0 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) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.03E-010  (Modified Grain method)
    Subcooled liquid VP: 5.18E-008 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):  99.57
       log Kow used: 1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.326 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.45E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.672E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -12.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.601
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8517
   Biowin2 (Non-Linear Model)     :   0.9395
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3418  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5181  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2203
   Biowin6 (MITI Non-Linear Model):   0.0497
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6726
 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):  6.91E-006 Pa (5.18E-008 mm Hg)
  Log Koa (Koawin est  ): 14.601
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.434 
       Octanol/air (Koa) model:  97.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.94 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.3819 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.638 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.739375 E-17 cm3/molecule-sec
      Half-Life =     1.550 Days (at 7E11 mol/cm3)
      Half-Life =     37.199 Hrs
   Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2968
      Log Koc:  3.472 

 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 = 0.645 (BCF = 4.418)
       log Kow used: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  3.45E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.108E+011  hours   (1.295E+010 days)
    Half-Life from Model Lake :  3.39E+012  hours   (1.413E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       8.85e-007       3.01         1000       
   Water     27.9            900          1000       
   Soil      72              1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.3e+003 hr




                    

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