Found 8474 results

Search term: MF = 'C_{17}H_{21}N_{5}O_{3}'
ChemSpider 2D Image | N-{(Z)-[(3,4-Dimethoxyphenyl)amino][(4,6-dimethyl-2-pyrimidinyl)amino]methylene}acetamide | C17H21N5O3

N-{(Z)-[(3,4-Dimethoxyphenyl)amino][(4,6-dimethyl-2-pyrimidinyl)amino]methylene}acetamide

  • Molecular FormulaC17H21N5O3
  • Average mass343.380 Da
  • Monoisotopic mass343.164429 Da
  • ChemSpider ID579612

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

Acetamide, N-[(1Z)-[(3,4-dimethoxyphenyl)amino][(4,6-dimethyl-2-pyrimidinyl)amino]methylene]- [ACD/Index Name]
N-{(Z)-[(3,4-Dimethoxyphenyl)amino][(4,6-dimethyl-2-pyrimidinyl)amino]methylen}acetamid [German] [ACD/IUPAC Name]
N-{(Z)-[(3,4-Dimethoxyphenyl)amino][(4,6-dimethyl-2-pyrimidinyl)amino]methylene}acetamide [ACD/IUPAC Name]
N-{(Z)-[(3,4-Diméthoxyphényl)amino][(4,6-diméthyl-2-pyrimidinyl)amino]méthylène}acétamide [French] [ACD/IUPAC Name]
N-{(Z)-[(3,4-Dimethoxyphenyl)amino][(4,6-dimethylpyrimidin-2-yl)amino]methylene}acetamide
(3Z)-4-[(3,4-dimethoxyphenyl)amino]-4-[(4,6-dimethylpyrimidin-2-yl)amino]-3-azabut-3-en-2-one
775291-55-9 [RN]
cid_666120
N-[(3,4-dimethoxyanilino)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]acetamide
N-{(1Z)-[(3,4-dimethoxyphenyl)amino][(4,6-dimethylpyrimidin-2-yl)amino]methylene}acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 11416623 [DBID]
MLS000084325 [DBID]
SMR000047438 [DBID]
ZINC04080104 [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: 508.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.9±3.0 kJ/mol
    Flash Point: 261.2±32.9 °C
    Index of Refraction: 1.588
    Molar Refractivity: 93.8±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.95
    ACD/LogD (pH 5.5): 1.91
    ACD/BCF (pH 5.5): 16.67
    ACD/KOC (pH 5.5): 260.80
    ACD/LogD (pH 7.4): 1.91
    ACD/BCF (pH 7.4): 16.67
    ACD/KOC (pH 7.4): 260.80
    Polar Surface Area: 98 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 41.3±7.0 dyne/cm
    Molar Volume: 278.7±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) =  0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.68E-010  (Modified Grain method)
    Subcooled liquid VP: 6.32E-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):  2215
       log Kow used: 0.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4741.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.567E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.57  (KowWin est)
  Log Kaw used:  -14.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.682
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4897
   Biowin2 (Non-Linear Model)     :   0.4923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9045  (months      )
   Biowin4 (Primary Survey Model) :   3.1527  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1173
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7275
 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):  8.43E-006 Pa (6.32E-008 mm Hg)
  Log Koa (Koawin est  ): 14.682
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.356 
       Octanol/air (Koa) model:  118 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.928 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.0332 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.947 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4755
      Log Koc:  3.677 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.74E+012  hours   (2.392E+011 days)
    Half-Life from Model Lake : 6.262E+013  hours   (2.609E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       4.25e-008       1.27         1000       
   Water     46.9            1.44e+003    1000       
   Soil      53              2.88e+003    1000       
   Sediment  0.0946          1.3e+004     0          
     Persistence Time: 1.22e+003 hr

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