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ChemSpider 2D Image | N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)acetamide | C11H12N2OS

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)acetamide

  • Molecular FormulaC11H12N2OS
  • Average mass220.291 Da
  • Monoisotopic mass220.067032 Da
  • ChemSpider ID256073

More details:






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

Acetamide, N-(3-cyano-4,5,6,7-tetrahydrobenzo[b]thien-2-yl)- [ACD/Index Name]
MFCD00266039 [MDL number]
N-(3-Cyan-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamid [German] [ACD/IUPAC Name]
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)acetamide
N-(3-Cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide [ACD/IUPAC Name]
N-(3-Cyano-4,5,6,7-tétrahydro-1-benzothiophén-2-yl)acétamide [French] [ACD/IUPAC Name]
20036-97-9 [RN]
AC1L6DFB
acetamide, N-(3-cyano-4,5,6,7-tetrahydrobenzo[b]thien-2-yl)
AE-641/01956037
More...

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

BAS 00888582 [DBID]
BIM-0004837.P001 [DBID]
CBMicro_004847 [DBID]
EU-0067567 [DBID]
MLS000523632 [DBID]
NSC153320 [DBID]
SMR000122705 [DBID]
ZINC00040374 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 469.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 237.5±28.7 °C
Index of Refraction: 1.594
Molar Refractivity: 59.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 29.54
ACD/KOC (pH 5.5): 392.81
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 29.54
ACD/KOC (pH 7.4): 392.81
Polar Surface Area: 81 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 56.9±5.0 dyne/cm
Molar Volume: 173.6±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) =  0.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.76E-008  (Modified Grain method)
    Subcooled liquid VP: 3.08E-006 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):  3229
       log Kow used: 0.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6186e+005 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 :   4.29E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.864E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.89  (KowWin est)
  Log Kaw used:  -6.756  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.646
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1598
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5758  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6701  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3344
   Biowin6 (MITI Non-Linear Model):   0.1482
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2914
 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):  0.000411 Pa (3.08E-006 mm Hg)
  Log Koa (Koawin est  ): 7.646
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00731 
       Octanol/air (Koa) model:  1.09E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.209 
       Mackay model           :  0.369 
       Octanol/air (Koa) model:  0.000868 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.9017 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.117 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): 0.289 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  423.9
      Log Koc:  2.627 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.89 (estimated)

 Volatilization from Water:
    Henry LC:  4.29E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.026E+005  hours   (8440 days)
    Half-Life from Model Lake :  2.21E+006  hours   (9.208E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.0442          1.4          1000       
   Water     44.9            900          1000       
   Soil      55              1.8e+003     1000       
   Sediment  0.0928          8.1e+003     0          
     Persistence Time: 813 hr




                    

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