ChemSpider 2D Image | N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(3-methoxyphenyl)carbamimidoyl]propanamide | C17H21N5O2

N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(3-methoxyphenyl)carbamimidoyl]propanamide

  • Molecular FormulaC17H21N5O2
  • Average mass327.381 Da
  • Monoisotopic mass327.169525 Da
  • ChemSpider ID1481968

More details:

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

N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(3-methoxyphenyl)carbamimidoyl]propanamide
N-{(1E)-[(4,6-dimethylpyrimidin-2-yl)amino][(3-methoxyphenyl)amino]methylene}propanamide
N-{(E)-[(4,6-Dimethyl-2-pyrimidinyl)amino][(3-methoxyphenyl)amino]methylen}propanamid [German] [ACD/IUPAC Name]
N-{(E)-[(4,6-Dimethyl-2-pyrimidinyl)amino][(3-methoxyphenyl)amino]methylene}propanamide [ACD/IUPAC Name]
N-{(E)-[(4,6-Diméthyl-2-pyrimidinyl)amino][(3-méthoxyphényl)amino]méthylène}propanamide [French] [ACD/IUPAC Name]
N-{(E)-[(4,6-Dimethylpyrimidin-2-yl)amino][(3-methoxyphenyl)amino]methylene}propanamide
N-{(Z)-[(4,6-Dimethylpyrimidin-2-yl)amino][(3-methoxyphenyl)amino]methylene}propanamide
Propanamide, N-[(1E)-[(4,6-dimethyl-2-pyrimidinyl)amino][(3-methoxyphenyl)amino]methylene]- [ACD/Index Name]
Propanamide, N-[(1Z)-[(4,6-dimethyl-2-pyrimidinyl)amino][(3-methoxyphenyl)amino]methylene]-
(1Z)-1-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[(3-methoxyphenyl)amino]-2-azapent-1-en-3-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 13120419 [DBID]
EU-0079625 [DBID]
MLS000112800 [DBID]
SMR000108709 [DBID]
ZINC00085259 [DBID]
ZINC00085261 [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: 498.4±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.7±3.0 kJ/mol
    Flash Point: 255.2±29.3 °C
    Index of Refraction: 1.593
    Molar Refractivity: 92.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.63
    ACD/LogD (pH 5.5): 2.57
    ACD/BCF (pH 5.5): 52.87
    ACD/KOC (pH 5.5): 595.80
    ACD/LogD (pH 7.4): 2.57
    ACD/BCF (pH 7.4): 52.87
    ACD/KOC (pH 7.4): 595.80
    Polar Surface Area: 89 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 41.9±7.0 dyne/cm
    Molar Volume: 273.1±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-009  (Modified Grain method)
    Subcooled liquid VP: 1.27E-007 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):  446.1
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2789.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.24E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.729E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -12.761  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.261
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3654
   Biowin2 (Non-Linear Model)     :   0.1139
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9980  (months      )
   Biowin4 (Primary Survey Model) :   3.0987  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2077
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8954
 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):  1.69E-005 Pa (1.27E-007 mm Hg)
  Log Koa (Koawin est  ): 14.261
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.177 
       Octanol/air (Koa) model:  44.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.865 
       Mackay model           :  0.934 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.3325 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.899 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.264E+004
      Log Koc:  4.102 

 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 = 0.453 (BCF = 2.835)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  4.24E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.499E+011  hours   (1.041E+010 days)
    Half-Life from Model Lake : 2.726E+012  hours   (1.136E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       3.99e-007       1.27         1000       
   Water     34.6            1.44e+003    1000       
   Soil      65.3            2.88e+003    1000       
   Sediment  0.0889          1.3e+004     0          
     Persistence Time: 1.49e+003 hr

    Click to predict properties on the Chemicalize site


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