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Search term: MF = 'C_{23}H_{22}N_{2}'

ChemSpider 2D Image | 4'-[(E)-Benzylideneamino]-1'H-spiro[cyclohexane-1,2'-naphthalene]-3'-carbonitrile | C23H22N2

4'-[(E)-Benzylideneamino]-1'H-spiro[cyclohexane-1,2'-naphthalene]-3'-carbonitrile

  • Molecular FormulaC23H22N2
  • Average mass326.434 Da
  • Monoisotopic mass326.178314 Da
  • ChemSpider ID1150998
  • Double-bond stereo - Double-bond stereo


More details:






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

4'-[(E)-Benzylidenamino]-1'H-spiro[cyclohexane-1,2'-naphthalene]-3'-carbonitril [German] [ACD/IUPAC Name]
4'-[(E)-Benzylideneamino]-1'H-spiro[cyclohexane-1,2'-naphthalene]-3'-carbonitrile [ACD/IUPAC Name]
4'-[(E)-Benzylidèneamino]-1'H-spiro[cyclohexane-1,2'-naphthalene]-3'-carbonitrile [French] [ACD/IUPAC Name]
4'-{[(E)-Phenylmethylene]amino}-1'H-spiro[cyclohexane-1,2'-naphthalene]-3'-carbonitrile
Spiro[cyclohexane-1,2'(1'H)-naphthalene]-3'-carbonitrile, 4'-[[(1E)-phenylmethylene]amino]- [ACD/Index Name]
(E)-4'-(benzylideneamino)-1'H-spiro[cyclohexane-1,2'-naphthalene]-3'-carbonitrile
1-((1E)-2-phenyl-1-azavinyl)spiro[3,4-dihydronaphthalene-3,1'-cyclohexane]-2-carbonitrile
135586-94-6 [RN]
4'-{[(E)-phenylmethylidene]amino}-1'H-spiro[cyclohexane-1,2'-naphthalene]-3'-carbonitrile
c23h22n2

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

A0518/0023988 [DBID]
BAS 00690747 [DBID]
ChemDiv1_024935 [DBID]
ZINC01225877 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 506.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.6±3.0 kJ/mol
Flash Point: 259.9±30.1 °C
Index of Refraction: 1.620
Molar Refractivity: 103.9±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.31
ACD/LogD (pH 5.5): 6.72
ACD/BCF (pH 5.5): 74505.87
ACD/KOC (pH 5.5): 106360.79
ACD/LogD (pH 7.4): 6.72
ACD/BCF (pH 7.4): 75897.02
ACD/KOC (pH 7.4): 108346.73
Polar Surface Area: 36 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 44.9±7.0 dyne/cm
Molar Volume: 295.6±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) =  7.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.52E-009  (Modified Grain method)
    Subcooled liquid VP: 2.02E-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):  0.00346
       log Kow used: 7.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012784 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.49E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.611E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.18  (KowWin est)
  Log Kaw used:  -5.411  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.591
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8980
   Biowin2 (Non-Linear Model)     :   0.9752
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1304  (months      )
   Biowin4 (Primary Survey Model) :   3.0945  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0126
   Biowin6 (MITI Non-Linear Model):   0.0206
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8276
 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):  2.69E-005 Pa (2.02E-007 mm Hg)
  Log Koa (Koawin est  ): 12.591
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.111 
       Octanol/air (Koa) model:  0.957 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.801 
       Mackay model           :  0.899 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.8951 E-12 cm3/molecule-sec
      Half-Life =     0.358 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.293 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.85 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.839E+006
      Log Koc:  6.453 

 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 = 4.568 (BCF = 3.694e+004)
       log Kow used: 7.18 (estimated)

 Volatilization from Water:
    Henry LC:  9.49E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.115E+004  hours   (464.5 days)
    Half-Life from Model Lake : 1.218E+005  hours   (5074 days)

 Removal In Wastewater Treatment:
    Total removal:              93.91  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.13  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       0.0545          8.31         1000       
   Water     1.44            1.44e+003    1000       
   Soil      33.9            2.88e+003    1000       
   Sediment  64.6            1.3e+004     0          
     Persistence Time: 4.97e+003 hr




                    

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