Found 2806 results

Search term: MF = 'C_{22}H_{20}N_{4}O_{4}S'
ChemSpider 2D Image | MFCD03718738 | C22H20N4O4S

MFCD03718738

  • Molecular FormulaC22H20N4O4S
  • Average mass436.484 Da
  • Monoisotopic mass436.120514 Da
  • ChemSpider ID1088496

More details:

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

2-[(4-Nitrobenzoyl)amino]-N-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxamid [German] [ACD/IUPAC Name]
2-[(4-Nitrobenzoyl)amino]-N-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide [ACD/IUPAC Name]
2-[(4-Nitrobenzoyl)amino]-N-(3-pyridinylméthyl)-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxamide [French] [ACD/IUPAC Name]
2-[(4-Nitrobenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
609796-11-4 [RN]
Benzo[b]thiophene-3-carboxamide, 4,5,6,7-tetrahydro-2-[(4-nitrobenzoyl)amino]-N-(3-pyridinylmethyl)- [ACD/Index Name]
MFCD03718738
{2-[(4-nitrophenyl)carbonylamino](4,5,6,7-tetrahydrobenzo[b]thiophen-3-yl)}-N-(3-pyridylmethyl)carboxamide
2-(4-nitrobenzamido)-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
2-(4-nitrobenzamido)-N-[(pyridin-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 589.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.0±3.0 kJ/mol
Flash Point: 310.3±30.1 °C
Index of Refraction: 1.690
Molar Refractivity: 118.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.16
ACD/LogD (pH 5.5): 4.02
ACD/BCF (pH 5.5): 650.49
ACD/KOC (pH 5.5): 3491.81
ACD/LogD (pH 7.4): 4.06
ACD/BCF (pH 7.4): 717.44
ACD/KOC (pH 7.4): 3851.23
Polar Surface Area: 145 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 67.7±3.0 dyne/cm
Molar Volume: 310.7±3.0 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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  701.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  306.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-016  (Modified Grain method)
    Subcooled liquid VP: 1.5E-013 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):  5.304
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9713 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.75E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.137E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -16.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.844
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6098
   Biowin2 (Non-Linear Model)     :   0.3102
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5927  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3647  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6161
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1270
 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):  2E-011 Pa (1.5E-013 mm Hg)
  Log Koa (Koawin est  ): 20.844
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E+005 
       Octanol/air (Koa) model:  1.71E+008 
   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 = 183.0040 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.701 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4.78E+004
      Log Koc:  4.679 

 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 = 2.405 (BCF = 254.1)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.75E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.262E+015  hours   (1.359E+014 days)
    Half-Life from Model Lake : 3.558E+016  hours   (1.483E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       8.79e-006       1.4          1000       
   Water     4.02            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  1.87            3.89e+004    0          
     Persistence Time: 8.14e+003 hr

Click to predict properties on the Chemicalize site


Advertisement