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ChemSpider 2D Image | 2-(4-Carbamimidoylphenyl)-1-benzothiophene-6-carboximidamide | C16H14N4S

2-(4-Carbamimidoylphenyl)-1-benzothiophene-6-carboximidamide

  • Molecular FormulaC16H14N4S
  • Average mass294.374 Da
  • Monoisotopic mass294.093903 Da
  • ChemSpider ID128592

More details:

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

2-(4-Carbamimidoylphenyl)-1-benzothiophen-6-carboximidamid [German] [ACD/IUPAC Name]
2-(4-Carbamimidoylphenyl)-1-benzothiophene-6-carboximidamide [ACD/IUPAC Name]
2-(4-Carbamimidoylphényl)-1-benzothiophène-6-carboximidamide [French] [ACD/IUPAC Name]
Benzo[b]thiophene-6-carboximidamide, 2-[4-(aminoiminomethyl)phenyl]- [ACD/Index Name]
2-(4-amidinophenyl)benzo(b)thiophene-6-carboxamidine
2-(4-Carbamimidoylphenyl)-1-benzo[b]thiophene-6-carboximidamide
2-(4-Carbamimidoyl-phenyl)-benzo[b]thiophene-6-carboxamidine
4',6-Diamidinophenyl-thionaphthene
4816-14-2 [RN]
Benzo(b)thiophene-6-carboximidamide, 2-(4-(aminoiminomethyl)phenyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS212612 [DBID]
AIDS-212612 [DBID]
CCRIS 3827 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 520.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.3±3.0 kJ/mol
Flash Point: 268.5±32.9 °C
Index of Refraction: 1.751
Molar Refractivity: 84.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 6
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 3.04
ACD/LogD (pH 5.5): -0.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 128 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 65.1±7.0 dyne/cm
Molar Volume: 206.3±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.01E-011  (Modified Grain method)
    Subcooled liquid VP: 1.09E-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):  153.6
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.138 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.272E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -13.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.252
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6074
   Biowin2 (Non-Linear Model)     :   0.2366
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5486  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4230  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0979
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0726
 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):  1.45E-006 Pa (1.09E-008 mm Hg)
  Log Koa (Koawin est  ): 16.252
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06 
       Octanol/air (Koa) model:  4.39E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.3976 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.278 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.181E+005
      Log Koc:  5.714 

 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 = 1.045 (BCF = 11.09)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.939E+012  hours   (1.641E+011 days)
    Half-Life from Model Lake : 4.298E+013  hours   (1.791E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       2.66e-007       2.56         1000       
   Water     18.7            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 1.55e+003 hr

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