3-[(E)-(2-Hydroxy-3-nitrobenzylidene)amino]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

Molecular FormulaC₁₇H₁₄N₄O₄S
Average mass370.383 Da
Monoisotopic mass370.073578 Da
ChemSpider ID13016075

- Double-bond stereo

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Names and Synonyms

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

[1]Benzothieno[2,3-d]pyrimidin-4(3H)-one, 5,6,7,8-tetrahydro-3-[[(1E)-(2-hydroxy-3-nitrophenyl)methylene]amino]- [ACD/Index Name]

3-[(E)-(2-Hydroxy-3-nitrobenzyliden)amino]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-on [German] [ACD/IUPAC Name]

3-[(E)-(2-Hydroxy-3-nitrobenzylidene)amino]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one [ACD/IUPAC Name]

3-[(E)-(2-Hydroxy-3-nitrobenzylidène)amino]-5,6,7,8-tétrahydro[1]benzothiéno[2,3-d]pyrimidin-4(3H)-one [French] [ACD/IUPAC Name]

3-{[(E)-(2-Hydroxy-3-nitrophenyl)methylene]amino}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

(E)-3-((2-hydroxy-3-nitrobenzylidene)amino)-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4(3H)-one

3-({2-hydroxy-3-nitrobenzylidene}amino)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

3-[(1E)-2-(2-hydroxy-3-nitrophenyl)-1-azavinyl]-3,5,6,7,8-pentahydrobenzo[b]thiopheno[2,3-d]pyrimidin-4-one

3-{[(1E)-(2-hydroxy-3-nitrophenyl)methylene]amino}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

3-{[(E)-(2-hydroxy-3-nitrophenyl)methylidene]amino}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

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Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.6±0.1 g/cm³
Boiling Point:	597.8±60.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization:	92.3±3.0 kJ/mol
Flash Point:	315.3±32.9 °C
Index of Refraction:	1.789
Molar Refractivity:	95.9±0.5 cm³
#H bond acceptors:	8
#H bond donors:	1
#Freely Rotating Bonds:	3
#Rule of 5 Violations:	0

ACD/LogP:	4.41
ACD/LogD (pH 5.5):	3.46
ACD/BCF (pH 5.5):	209.29
ACD/KOC (pH 5.5):	1298.17
ACD/LogD (pH 7.4):	1.86
ACD/BCF (pH 7.4):	5.34
ACD/KOC (pH 7.4):	33.16
Polar Surface Area:	139 Å²
Polarizability:	38.0±0.5 10^-24cm³
Surface Tension:	76.9±7.0 dyne/cm
Molar Volume:	226.8±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-013  (Modified Grain method)
    Subcooled liquid VP: 4.12E-011 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):  4.009
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.156 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.27E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.054E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -11.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.257
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4913
   Biowin2 (Non-Linear Model)     :   0.0632
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1178  (months      )
   Biowin4 (Primary Survey Model) :   3.1076  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5577
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0054
 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):  5.49E-009 Pa (4.12E-011 mm Hg)
  Log Koa (Koawin est  ): 15.257
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  546 
       Octanol/air (Koa) model:  444 
   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 =  51.7260 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.481 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.214E+005
      Log Koc:  5.345 

 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 = 2.064 (BCF = 115.8)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  5.27E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.138E+010  hours   (8.909E+008 days)
    Half-Life from Model Lake : 2.332E+011  hours   (9.719E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       0.00821         4.96         1000       
   Water     9.36            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.01            1.3e+004     0          
     Persistence Time: 2.72e+003 hr

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3-[(E)-(2-Hydroxy-3-nitrobenzylidene)amino]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

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