ChemSpider 2D Image | N-(4,6-Dimethoxy-2-pyrimidinyl)-2-methylpropanamide | C10H15N3O3

N-(4,6-Dimethoxy-2-pyrimidinyl)-2-methylpropanamide

  • Molecular FormulaC10H15N3O3
  • Average mass225.244 Da
  • Monoisotopic mass225.111343 Da
  • ChemSpider ID627140

More details:

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

N-(4,6-Dimethoxy-2-pyrimidinyl)-2-methylpropanamid [German] [ACD/IUPAC Name]
N-(4,6-Dimethoxy-2-pyrimidinyl)-2-methylpropanamide [ACD/IUPAC Name]
N-(4,6-Diméthoxy-2-pyrimidinyl)-2-méthylpropanamide [French] [ACD/IUPAC Name]
Propanamide, N-(4,6-dimethoxy-2-pyrimidinyl)-2-methyl- [ACD/Index Name]
523991-72-2 [RN]
Isobutyramide, N-(4,6-dimethoxypyrimidin-2-yl)-
MFCD03488872
N-(4,6-dimethoxypyrimidin-2-yl)-2-methylpropanamide
N-(4,6-dimethoxypyrimidin-2-yl)-2-methyl-propionamide
N-(4,6-Dimethoxy-pyrimidin-2-yl)-isobutyramide

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

A3371/0143128 [DBID]
MLS000116069 [DBID]
SMR000093055 [DBID]
TimTec1_006558 [DBID]
ZINC00118092 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.535
Molar Refractivity: 59.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.59
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 9.19
ACD/KOC (pH 5.5): 170.26
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 9.19
ACD/KOC (pH 7.4): 170.24
Polar Surface Area: 73 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 190.4±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-006  (Modified Grain method)
    Subcooled liquid VP: 2.49E-005 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):  905.6
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5357e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.08E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.665E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -6.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.425
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1143
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5309  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8824  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5183
   Biowin6 (MITI Non-Linear Model):   0.4139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0447
 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):  0.00332 Pa (2.49E-005 mm Hg)
  Log Koa (Koawin est  ): 8.425
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000904 
       Octanol/air (Koa) model:  6.53E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0316 
       Mackay model           :  0.0674 
       Octanol/air (Koa) model:  0.0052 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 182.3178 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.704 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0495 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.699 (BCF = 5.003)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  6.08E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.445E+005  hours   (6022 days)
    Half-Life from Model Lake : 1.577E+006  hours   (6.57E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.0371          1.41         1000       
   Water     29.8            900          1000       
   Soil      70.1            1.8e+003     1000       
   Sediment  0.0951          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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