Found 5361 results

Search term: MF = 'C_{17}H_{18}N_{4}O_{4}'
ChemSpider 2D Image | 2-[(3,5-Dimethoxybenzyl)amino]-4,6-dimethyl-5-nitronicotinonitrile | C17H18N4O4

2-[(3,5-Dimethoxybenzyl)amino]-4,6-dimethyl-5-nitronicotinonitrile

  • Molecular FormulaC17H18N4O4
  • Average mass342.349 Da
  • Monoisotopic mass342.132813 Da
  • ChemSpider ID2358015

More details:

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

2-[(3,5-Dimethoxybenzyl)amino]-4,6-dimethyl-5-nitronicotinonitril [German] [ACD/IUPAC Name]
2-[(3,5-Dimethoxybenzyl)amino]-4,6-dimethyl-5-nitronicotinonitrile [ACD/IUPAC Name]
2-[(3,5-Diméthoxybenzyl)amino]-4,6-diméthyl-5-nitronicotinonitrile [French] [ACD/IUPAC Name]
3-Pyridinecarbonitrile, 2-[[(3,5-dimethoxyphenyl)methyl]amino]-4,6-dimethyl-5-nitro- [ACD/Index Name]
2-(3,5-Dimethoxy-benzylamino)-4,6-dimethyl-5-nitro-nicotinonitrile
2-[(3,5-dimethoxybenzyl)amino]-5-nitro-4,6-dimethylnicotinonitrile
2-[(3,5-dimethoxyphenyl)methylamino]-4,6-dimethyl-5-nitropyridine-3-carbonitrile
331276-96-1 [RN]
AC1MIXS0
AGN-PC-0KPA4R
More...

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

AG-690/36517051 [DBID]
BAS 00381708 [DBID]
MLS000563331 [DBID]
SMR000174698 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 522.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.6±3.0 kJ/mol
    Flash Point: 270.0±30.1 °C
    Index of Refraction: 1.598
    Molar Refractivity: 90.1±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.69
    ACD/LogD (pH 5.5): 3.61
    ACD/BCF (pH 5.5): 325.92
    ACD/KOC (pH 5.5): 2190.24
    ACD/LogD (pH 7.4): 3.61
    ACD/BCF (pH 7.4): 325.92
    ACD/KOC (pH 7.4): 2190.25
    Polar Surface Area: 113 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 61.6±5.0 dyne/cm
    Molar Volume: 264.1±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.68E-010  (Modified Grain method)
    Subcooled liquid VP: 7.64E-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):  0.9065
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.6129 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.18E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.810E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -14.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.762
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5714
   Biowin2 (Non-Linear Model)     :   0.9159
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5756  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0703  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1703
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1450
 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):  1.02E-005 Pa (7.64E-008 mm Hg)
  Log Koa (Koawin est  ): 18.762
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.295 
       Octanol/air (Koa) model:  1.42E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.914 
       Mackay model           :  0.959 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.6174 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.609 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.937 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2582
      Log Koc:  3.412 

 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 = 2.560 (BCF = 363.2)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  7.18E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.509E+013  hours   (6.287E+011 days)
    Half-Life from Model Lake : 1.646E+014  hours   (6.858E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       1.96e-009       1.22         1000       
   Water     3.83            4.32e+003    1000       
   Soil      93.2            8.64e+003    1000       
   Sediment  2.99            3.89e+004    0          
     Persistence Time: 8.31e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement