ChemSpider 2D Image | N-{(E)-[(2,4-Dimethylphenyl)amino][(4,6-dimethylpyrimidin-2-yl)amino]methylene}acetamide | C17H21N5O

N-{(E)-[(2,4-Dimethylphenyl)amino][(4,6-dimethylpyrimidin-2-yl)amino]methylene}acetamide

  • Molecular FormulaC17H21N5O
  • Average mass311.382 Da
  • Monoisotopic mass311.174622 Da
  • ChemSpider ID2191263

More details:

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

acetamide, N-[(1E)-[(2,4-dimethylphenyl)amino][(4,6-dimethyl-2-pyrimidinyl)amino]methylene]-
Acetamide, N-[(1Z)-[(2,4-dimethylphenyl)amino][(4,6-dimethyl-2-pyrimidinyl)amino]methylene]- [ACD/Index Name]
N-[(E)-[(4,6-dimethyl-1,2-dihydropyrimidin-2-ylidene)amino][(2,4-dimethylphenyl)amino]methylidene]acetamide
N-[(E)-[(4,6-dimethyl-1H-pyrimidin-2-ylidene)amino][(2,4-dimethylphenyl)amino]methylidene]acetamide
N-{(E)-[(2,4-Dimethylphenyl)amino][(4,6-dimethylpyrimidin-2-yl)amino]methylene}acetamide
N-{(Z)-[(2,4-Dimethylphenyl)amino][(4,6-dimethyl-2-pyrimidinyl)amino]methylen}acetamid [German] [ACD/IUPAC Name]
N-{(Z)-[(2,4-Dimethylphenyl)amino][(4,6-dimethyl-2-pyrimidinyl)amino]methylene}acetamide [ACD/IUPAC Name]
N-{(Z)-[(2,4-Diméthylphényl)amino][(4,6-diméthyl-2-pyrimidinyl)amino]méthylène}acétamide [French] [ACD/IUPAC Name]
N-{(Z)-[(2,4-Dimethylphenyl)amino][(4,6-dimethylpyrimidin-2-yl)amino]methylene}acetamide
(3Z)-4-[(2,4-dimethylphenyl)amino]-4-[(4,6-dimethylpyrimidin-2-yl)amino]-3-azabut-3-en-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/41008108 [DBID]
ZINC01798311 [DBID]
ZINC04123822 [DBID]
ZINC04608308 [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: 477.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.1±3.0 kJ/mol
    Flash Point: 242.5±31.5 °C
    Index of Refraction: 1.601
    Molar Refractivity: 91.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.76
    ACD/LogD (pH 5.5): 2.55
    ACD/BCF (pH 5.5): 50.75
    ACD/KOC (pH 5.5): 578.58
    ACD/LogD (pH 7.4): 2.55
    ACD/BCF (pH 7.4): 50.75
    ACD/KOC (pH 7.4): 578.58
    Polar Surface Area: 79 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 39.9±7.0 dyne/cm
    Molar Volume: 265.7±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.18E-009  (Modified Grain method)
    Subcooled liquid VP: 2.54E-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):  198.5
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1727.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.58E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.628E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -11.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.590
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3505
   Biowin2 (Non-Linear Model)     :   0.0512
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9417  (months      )
   Biowin4 (Primary Survey Model) :   2.9076  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3305
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6679
 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):  3.39E-005 Pa (2.54E-007 mm Hg)
  Log Koa (Koawin est  ): 13.590
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0886 
       Octanol/air (Koa) model:  9.55 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.762 
       Mackay model           :  0.876 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.0424 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.296 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.819 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.461E+004
      Log Koc:  4.391 

 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 = 0.855 (BCF = 7.16)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.57E+010  hours   (6.542E+008 days)
    Half-Life from Model Lake : 1.713E+011  hours   (7.137E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  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       2.59e-006       2.59         1000       
   Water     22.7            1.44e+003    1000       
   Soil      77.2            2.88e+003    1000       
   Sediment  0.092           1.3e+004     0          
     Persistence Time: 1.91e+003 hr

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