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ChemSpider 2D Image | N-[4-(1H-Imidazol-5-yl)phenyl]-N'-[2-(2-methoxyphenyl)ethyl]imidoformamide | C19H20N4O

N-[4-(1H-Imidazol-5-yl)phenyl]-N'-[2-(2-methoxyphenyl)ethyl]imidoformamide

  • Molecular FormulaC19H20N4O
  • Average mass320.388 Da
  • Monoisotopic mass320.163696 Da
  • ChemSpider ID155042

More details:

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

Methanimidamide, N-[4-(1H-imidazol-5-yl)phenyl]-N'-[2-(2-methoxyphenyl)ethyl]- [ACD/Index Name]
N-[4-(1H-Imidazol-5-yl)phenyl]-N'-[2-(2-methoxyphenyl)ethyl]imidoformamid [German] [ACD/IUPAC Name]
N-[4-(1H-Imidazol-5-yl)phenyl]-N'-[2-(2-methoxyphenyl)ethyl]imidoformamide [ACD/IUPAC Name]
N-[4-(1H-Imidazol-5-yl)phényl]-N'-[2-(2-méthoxyphényl)éthyl]imidoformamide [French] [ACD/IUPAC Name]
167172-77-2 [RN]
Methanimidamide, N-(4-(1H-imidazol-4-yl)phenyl)-N'-(2-(2-methoxyphenyl)ethyl)-
N-(4-(1H-Imidazol-4-yl)phenyl)-N'-(2-(2-methoxyphenyl)ethyl)methanimidamide
N-[4-(3H-IMIDAZOL-4-YL)PHENYL]-N-[2-(2-METHOXYPHENYL)ETHYL]METHANIMIDAMIDE

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

IY 80843 [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: 559.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.1±3.0 kJ/mol
Flash Point: 291.9±32.9 °C
Index of Refraction: 1.608
Molar Refractivity: 95.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.92
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 27.73
ACD/KOC (pH 7.4): 194.32
Polar Surface Area: 62 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 44.0±7.0 dyne/cm
Molar Volume: 277.4±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-011  (Modified Grain method)
    Subcooled liquid VP: 2.32E-009 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):  31.51
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9885 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.34E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.833E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -11.418  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.308
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5478
   Biowin2 (Non-Linear Model)     :   0.3492
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2232  (months      )
   Biowin4 (Primary Survey Model) :   3.2857  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1779
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5592
 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):  3.09E-007 Pa (2.32E-009 mm Hg)
  Log Koa (Koawin est  ): 14.308
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.7 
       Octanol/air (Koa) model:  49.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.3834 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.914 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.646E+004
      Log Koc:  4.423 

 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 = 1.528 (BCF = 33.7)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  9.34E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.122E+010  hours   (4.675E+008 days)
    Half-Life from Model Lake : 1.224E+011  hours   (5.1E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       0.000283        1.83         1000       
   Water     11.3            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  0.22            1.3e+004     0          
     Persistence Time: 2.62e+003 hr

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