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Search term: MF = 'C_{21}H_{16}N_{2}O'
ChemSpider 2D Image | 2-[(4-Benzyloxy-benzylidene)-amino]-benzonitrile | C21H16N2O

2-[(4-Benzyloxy-benzylidene)-amino]-benzonitrile

  • Molecular FormulaC21H16N2O
  • Average mass312.365 Da
  • Monoisotopic mass312.126251 Da
  • ChemSpider ID490279

  • Double-bond stereo - Double-bond stereo

More details:

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

2-(((E)-[4-(Benzyloxy)phenyl]methylidene)amino)benzonitrile
2-({(E)-[4-(Benzyloxy)phenyl]methylene}amino)benzonitrile
2-[(4-Benzyloxy-benzylidene)-amino]-benzonitrile
2-[(E)-{[4-(BENZYLOXY)PHENYL]METHYLIDENE}AMINO]BENZONITRILE
2-{(E)-[4-(Benzyloxy)benzyliden]amino}benzonitril [German] [ACD/IUPAC Name]
2-{(E)-[4-(Benzyloxy)benzylidene]amino}benzonitrile [ACD/IUPAC Name]
2-{(E)-[4-(Benzyloxy)benzylidène]amino}benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 2-[[(1E)-[4-(phenylmethoxy)phenyl]methylene]amino]- [ACD/Index Name]
(E)-2-((4-(benzyloxy)benzylidene)amino)benzonitrile
2-({(1E)-[4-(benzyloxy)phenyl]methylene}amino)benzonitrile
More...

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

AG-690/11173049 [DBID]
BAS 00484860 [DBID]
ZINC00096173 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 536.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.3±3.0 kJ/mol
Flash Point: 278.2±27.3 °C
Index of Refraction: 1.584
Molar Refractivity: 98.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.93
ACD/LogD (pH 5.5): 4.32
ACD/BCF (pH 5.5): 1137.27
ACD/KOC (pH 5.5): 5355.12
ACD/LogD (pH 7.4): 4.32
ACD/BCF (pH 7.4): 1139.26
ACD/KOC (pH 7.4): 5364.48
Polar Surface Area: 45 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 42.2±7.0 dyne/cm
Molar Volume: 293.0±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-008  (Modified Grain method)
    Subcooled liquid VP: 3.99E-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):  0.7532
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.057511 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.54E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.221E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -6.731  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.271
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1658
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3904  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4139  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0911
   Biowin6 (MITI Non-Linear Model):   0.0378
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0174
 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):  5.32E-005 Pa (3.99E-007 mm Hg)
  Log Koa (Koawin est  ): 11.271
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0564 
       Octanol/air (Koa) model:  0.0458 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.671 
       Mackay model           :  0.819 
       Octanol/air (Koa) model:  0.786 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.6398 E-12 cm3/molecule-sec
      Half-Life =     0.277 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.322 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.745 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.611E+005
      Log Koc:  5.558 

 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 = 2.794 (BCF = 621.7)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  4.54E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.279E+005  hours   (9497 days)
    Half-Life from Model Lake : 2.487E+006  hours   (1.036E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       0.0698          6.64         1000       
   Water     11.4            900          1000       
   Soil      79.2            1.8e+003     1000       
   Sediment  9.35            8.1e+003     0          
     Persistence Time: 1.68e+003 hr

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