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Search term: MF = 'C_{18}H_{23}N_{3}S'
ChemSpider 2D Image | 2-{2-[(Butylamino)methyl]-1H-pyrrol-1-yl}-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile | C18H23N3S

2-{2-[(Butylamino)methyl]-1H-pyrrol-1-yl}-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

  • Molecular FormulaC18H23N3S
  • Average mass313.460 Da
  • Monoisotopic mass313.161255 Da
  • ChemSpider ID2353858

More details:

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

2-{2-[(Butylamino)methyl]-1H-pyrrol-1-yl}-4,5,6,7-tetrahydro-1-benzothiophen-3-carbonitril [German] [ACD/IUPAC Name]
2-{2-[(Butylamino)methyl]-1H-pyrrol-1-yl}-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile [ACD/IUPAC Name]
2-{2-[(Butylamino)méthyl]-1H-pyrrol-1-yl}-4,5,6,7-tétrahydro-1-benzothiophène-3-carbonitrile [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carbonitrile, 2-[2-[(butylamino)methyl]-1H-pyrrol-1-yl]-4,5,6,7-tetrahydro- [ACD/Index Name]
2-(2-[(BUTYLAMINO)METHYL]-1H-PYRROL-1-YL)-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBONITRILE
2-(2-Butylaminomethyl-pyrrol-1-yl)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carbonitrile
2-[2-(butylaminomethyl)pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
297761-65-0 [RN]
MFCD00769237 [MDL number]

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

BAS 00311431 [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: 509.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.0±3.0 kJ/mol
    Flash Point: 261.8±30.1 °C
    Index of Refraction: 1.638
    Molar Refractivity: 94.4±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.57
    ACD/LogD (pH 5.5): 1.11
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.76
    ACD/LogD (pH 7.4): 1.75
    ACD/BCF (pH 7.4): 3.27
    ACD/KOC (pH 7.4): 16.49
    Polar Surface Area: 69 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 47.0±7.0 dyne/cm
    Molar Volume: 262.7±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.38E-009  (Modified Grain method)
    Subcooled liquid VP: 4.04E-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):  6.25
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0314 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.55E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.870E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -11.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2769
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5972  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5056  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0698
   Biowin6 (MITI Non-Linear Model):   0.0081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0832
 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):  5.39E-005 Pa (4.04E-007 mm Hg)
  Log Koa (Koawin est  ): 16.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0557 
       Octanol/air (Koa) model:  2.68E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.668 
       Mackay model           :  0.817 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 290.2231 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.535 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.742 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.631E+005
      Log Koc:  5.420 

 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 = 2.868 (BCF = 737.9)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  9.55E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.085E+010  hours   (4.523E+008 days)
    Half-Life from Model Lake : 1.184E+011  hours   (4.934E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              62.65  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.08  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       2.43e-006       0.884        1000       
   Water     9.63            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  9.7             8.1e+003     0          
     Persistence Time: 2.04e+003 hr

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