ChemSpider 2D Image | N-(3-Cyano-4,5,6,7-tetrahydrobenzo[b]thien-2-yl)benzamide | C16H14N2OS

N-(3-Cyano-4,5,6,7-tetrahydrobenzo[b]thien-2-yl)benzamide

  • Molecular FormulaC16H14N2OS
  • Average mass282.360 Da
  • Monoisotopic mass282.082672 Da
  • ChemSpider ID256067

More details:

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

23903-48-2 [RN]
Benzamide, N-(3-cyano-4,5,6,7-tetrahydrobenzo[b]thien-2-yl)- [ACD/Index Name]
N-(3-Cyan-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamid [German] [ACD/IUPAC Name]
N-(3-Cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide [ACD/IUPAC Name]
N-(3-Cyano-4,5,6,7-tétrahydro-1-benzothiophén-2-yl)benzamide [French] [ACD/IUPAC Name]
N-(3-Cyano-4,5,6,7-tetrahydrobenzo[b]thien-2-yl)benzamide
AC1L6DET
AG-205/32539042
AGN-PC-0JPBAF
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00888591 [DBID]
NSC153311 [DBID]
TimTec1_002133 [DBID]
ZINC00135906 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 401.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.2±3.0 kJ/mol
Flash Point: 196.5±28.7 °C
Index of Refraction: 1.649
Molar Refractivity: 79.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.23
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 479.09
ACD/KOC (pH 5.5): 2885.67
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 479.08
ACD/KOC (pH 7.4): 2885.63
Polar Surface Area: 81 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 62.7±5.0 dyne/cm
Molar Volume: 217.0±5.0 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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.54E-010  (Modified Grain method)
    Subcooled liquid VP: 4.84E-008 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):  34.85
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  736.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.50E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.906E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -7.459  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.249
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2584
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4606  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5855  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1904
   Biowin6 (MITI Non-Linear Model):   0.0493
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4708
 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):  6.45E-006 Pa (4.84E-008 mm Hg)
  Log Koa (Koawin est  ): 10.249
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.465 
       Octanol/air (Koa) model:  0.00436 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.944 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  0.258 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.5772 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.101 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): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4039
      Log Koc:  3.606 

 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 = 1.450 (BCF = 28.15)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  8.5E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.157E+006  hours   (4.823E+004 days)
    Half-Life from Model Lake : 1.263E+007  hours   (5.261E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       0.0445          1.38         1000       
   Water     18.5            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  0.267           8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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