ChemSpider 2D Image | NS-2710 | C22H20N4O

NS-2710

  • Molecular FormulaC22H20N4O
  • Average mass356.420 Da
  • Monoisotopic mass356.163696 Da
  • ChemSpider ID8039216
  • Double-bond stereo - Double-bond stereo


More details:






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

(1E)-N-Ethoxy-1-{1-[3-(3-pyridinyl)phenyl]-1H-benzimidazol-5-yl}ethanimin [German] [ACD/IUPAC Name]
(1E)-N-Ethoxy-1-{1-[3-(3-pyridinyl)phenyl]-1H-benzimidazol-5-yl}ethanimine [ACD/IUPAC Name]
(1E)-N-Éthoxy-1-{1-[3-(3-pyridinyl)phényl]-1H-benzimidazol-5-yl}éthanimine [French] [ACD/IUPAC Name]
(1E)-N-ethoxy-1-{1-[3-(pyridin-3-yl)phenyl]-1H-benzimidazol-5-yl}ethanimine
1-(1-(3-(3-pyridyl)phenyl)benzimidazol-5-yl)ethanone O-ethyloxime
184220-36-8 [RN]
Ethanone, 1-[1-[3-(3-pyridinyl)phenyl]-1H-benzimidazol-5-yl]-, O-ethyloxime, (1E)- [ACD/Index Name]
J0WHC91NJO
NS-2710 [Wiki]
(E)-ethoxy-[1-[1-[3-(3-pyridyl)phenyl]benzimidazol-5-yl]ethylidene]amine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 574.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.1±3.0 kJ/mol
Flash Point: 301.1±32.9 °C
Index of Refraction: 1.633
Molar Refractivity: 107.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 432.23
ACD/KOC (pH 5.5): 2598.84
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 481.36
ACD/KOC (pH 7.4): 2894.25
Polar Surface Area: 52 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 44.8±7.0 dyne/cm
Molar Volume: 302.2±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.43E-012  (Modified Grain method)
    Subcooled liquid VP: 7.49E-010 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):  0.8688
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14293 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.01E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.852E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -12.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.159
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4233
   Biowin2 (Non-Linear Model)     :   0.0243
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1973  (months      )
   Biowin4 (Primary Survey Model) :   3.3148  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2329
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1988
 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):  9.99E-008 Pa (7.49E-010 mm Hg)
  Log Koa (Koawin est  ): 17.159
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30 
       Octanol/air (Koa) model:  3.54E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.3428 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.487 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.106E+006
      Log Koc:  6.708 

 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 = 2.739 (BCF = 548.3)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  5.01E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.206E+011  hours   (9.193E+009 days)
    Half-Life from Model Lake : 2.407E+012  hours   (1.003E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       4.24e-005       2.97         1000       
   Water     7.74            1.44e+003    1000       
   Soil      85.1            2.88e+003    1000       
   Sediment  7.13            1.3e+004     0          
     Persistence Time: 3.08e+003 hr




                    

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