Found 411 results

Search term: MF = 'C_{28}H_{24}N_{2}O_{2}S'
ChemSpider 2D Image | 2-{(E)-[3-Methoxy-4-(1-naphthylmethoxy)benzylidene]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile | C28H24N2O2S

2-{(E)-[3-Methoxy-4-(1-naphthylmethoxy)benzylidene]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

  • Molecular FormulaC28H24N2O2S
  • Average mass452.567 Da
  • Monoisotopic mass452.155853 Da
  • ChemSpider ID7907399

  • Double-bond stereo - Double-bond stereo

More details:

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

2-({(E)-[3-Methoxy-4-(1-naphthylmethoxy)phenyl]methylene}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
2-{(E)-[3-Methoxy-4-(1-naphthylmethoxy)benzyliden]amino}-4,5,6,7-tetrahydro-1-benzothiophen-3-carbonitril [German] [ACD/IUPAC Name]
2-{(E)-[3-Methoxy-4-(1-naphthylmethoxy)benzylidene]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile [ACD/IUPAC Name]
2-{(E)-[3-Méthoxy-4-(1-naphtylméthoxy)benzylidène]amino}-4,5,6,7-tétrahydro-1-benzothiophène-3-carbonitrile [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carbonitrile, 4,5,6,7-tetrahydro-2-[[(1E)-[3-methoxy-4-(1-naphthalenylmethoxy)phenyl]methylene]amino]- [ACD/Index Name]
2-([3-METHOXY-4-(1-NAPHTHYLMETHOXY)BENZYLIDENE]AMINO)-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBONITRILE
2-({(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
2-[(E)-({3-methoxy-4-[(naphthalen-1-yl)methoxy]phenyl}methylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
2-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
2-[(E)-{[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene}amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-205/11605007 [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: 715.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 104.6±3.0 kJ/mol
    Flash Point: 386.8±32.9 °C
    Index of Refraction: 1.649
    Molar Refractivity: 134.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 7.31
    ACD/LogD (pH 5.5): 6.73
    ACD/BCF (pH 5.5): 76287.84
    ACD/KOC (pH 5.5): 108710.88
    ACD/LogD (pH 7.4): 6.73
    ACD/BCF (pH 7.4): 76390.94
    ACD/KOC (pH 7.4): 108857.79
    Polar Surface Area: 83 Å2
    Polarizability: 53.2±0.5 10-24cm3
    Surface Tension: 47.8±7.0 dyne/cm
    Molar Volume: 368.5±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) =  7.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.7E-014  (Modified Grain method)
    Subcooled liquid VP: 3.34E-011 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):  0.0007931
       log Kow used: 7.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0002295 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 :   1.89E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.782E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.02  (KowWin est)
  Log Kaw used:  -7.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.132
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1029
   Biowin2 (Non-Linear Model)     :   0.9967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0004  (months      )
   Biowin4 (Primary Survey Model) :   3.2838  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0761
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2961
 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):  4.45E-009 Pa (3.34E-011 mm Hg)
  Log Koa (Koawin est  ): 14.132
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  674 
       Octanol/air (Koa) model:  33.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.5701 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.595 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.402500 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.715 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.215E+007
      Log Koc:  7.085 

 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 = 4.787 (BCF = 6.117e+004)
       log Kow used: 7.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.59E+005  hours   (2.746E+004 days)
    Half-Life from Model Lake :  7.19E+006  hours   (2.996E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.85  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.08  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       0.00894         0.902        1000       
   Water     1.56            1.44e+003    1000       
   Soil      31              2.88e+003    1000       
   Sediment  67.4            1.3e+004     0          
     Persistence Time: 4.61e+003 hr

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