ChemSpider 2D Image | 5-(3-MORPHOLIN-4-YL-PROPYL)-2-(3-NITRO-PHENYL)-4-THIOXO-4,5-DIHYDRO-1-THIA-3B,5-DIAZA-CYCLOPENTA[A]PENTALEN-6-ONE | C21H20N4O4S2

5-(3-MORPHOLIN-4-YL-PROPYL)-2-(3-NITRO-PHENYL)-4-THIOXO-4,5-DIHYDRO-1-THIA-3B,5-DIAZA-CYCLOPENTA[A]PENTALEN-6-ONE

  • Molecular FormulaC21H20N4O4S2
  • Average mass456.538 Da
  • Monoisotopic mass456.092590 Da
  • ChemSpider ID3668969

More details:

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

5-(3-MORPHOLIN-4-YL-PROPYL)-2-(3-NITRO-PHENYL)-4-THIOXO-4,5-DIHYDRO-1-THIA-3B,5-DIAZA-CYCLOPENTA[A]PENTALEN-6-ONE
6-[3-(4-Morpholinyl)Propyl]-2-(3-Nitrophenyl)-5-Thioxo-5,6,-Dihydro-7h-Thienol[2',3':4,5]Pyrrolo[1,2-C]Imidazol-7-One
6-[3-(4-Morpholinyl)propyl]-2-(3-nitrophenyl)-5-thioxo-5,6-dihydro-7H-thieno[2',3':4,5]pyrrolo[1,2-c]imidazol-7-on [German] [ACD/IUPAC Name]
6-[3-(4-Morpholinyl)propyl]-2-(3-nitrophenyl)-5-thioxo-5,6-dihydro-7H-thieno[2',3':4,5]pyrrolo[1,2-c]imidazol-7-one [ACD/IUPAC Name]
6-[3-(4-Morpholinyl)propyl]-2-(3-nitrophényl)-5-thioxo-5,6-dihydro-7H-thiéno[2',3':4,5]pyrrolo[1,2-c]imidazol-7-one [French] [ACD/IUPAC Name]
7H-Thieno[2',3':4,5]pyrrolo[1,2-c]imidazol-7-one, 5,6-dihydro-6-[3-(4-morpholinyl)propyl]-2-(3-nitrophenyl)-5-thioxo- [ACD/Index Name]
10-[3-(morpholin-4-yl)propyl]-4-(3-nitrophenyl)-11-sulfanylidene-5-thia-1,10-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7-trien-9-one
6-[3-(4-MORPHOLINYL)PROPYL]-2-(3-NITROPHENYL)-5-THIOXO-5,6,-DIHYDRO-7H-THIENOL[2',3':4,5]PYRROLO[1,2-C] IMIDAZOL-7-ONE

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

Density: 1.6±0.1 g/cm3
Boiling Point: 667.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.1±3.0 kJ/mol
Flash Point: 357.6±34.3 °C
Index of Refraction: 1.769
Molar Refractivity: 121.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 4.69
ACD/KOC (pH 5.5): 33.62
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 151.29
ACD/KOC (pH 7.4): 1084.93
Polar Surface Area: 144 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 68.7±7.0 dyne/cm
Molar Volume: 292.5±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  699.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-016  (Modified Grain method)
    Subcooled liquid VP: 1.77E-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):  1.052
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.406 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.85E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.309E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -18.494  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.674
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1173
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7030  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9884  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5139
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2526
 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):  2.36E-011 Pa (1.77E-013 mm Hg)
  Log Koa (Koawin est  ): 21.674
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.27E+005 
       Octanol/air (Koa) model:  1.16E+009 
   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 = 176.8171 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.726 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    :  8305
      Log Koc:  3.919 

 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 = 1.752 (BCF = 56.55)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  7.85E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.594E+017  hours   (6.64E+015 days)
    Half-Life from Model Lake : 1.738E+018  hours   (7.244E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       1.81e-007       1.45         1000       
   Water     5.86            4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  0.264           3.89e+004    0          
     Persistence Time: 6.97e+003 hr

Click to predict properties on the Chemicalize site


Advertisement