ChemSpider 2D Image | 2-Ethoxy-4-nitro-6-[(E)-({4-[4-(2-thienylcarbonyl)piperazin-1-ium-1-yl]phenyl}imino)methyl]phenolate | C24H24N4O5S

2-Ethoxy-4-nitro-6-[(E)-({4-[4-(2-thienylcarbonyl)piperazin-1-ium-1-yl]phenyl}imino)methyl]phenolate

  • Molecular FormulaC24H24N4O5S
  • Average mass480.536 Da
  • Monoisotopic mass480.146729 Da
  • ChemSpider ID3244311

  • Double-bond stereo - Double-bond stereo

More details:

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

[4-(4-{[(E)-(3-Ethoxy-2-hydroxy-5-nitrophenyl)methylene]amino}phenyl)piperazin-1-yl](2-thienyl)methanone
2-Ethoxy-4-nitro-6-[(E)-({4-[4-(2-thienylcarbonyl)piperazin-1-ium-1-yl]phenyl}imino)methyl]phenolat [German] [ACD/IUPAC Name]
2-Ethoxy-4-nitro-6-[(E)-({4-[4-(2-thienylcarbonyl)piperazin-1-ium-1-yl]phenyl}imino)methyl]phenolate [ACD/IUPAC Name]
2-Éthoxy-4-nitro-6-[(E)-({4-[4-(2-thiénylcarbonyl)pipérazin-1-ium-1-yl]phényl}imino)méthyl]phénolate [French] [ACD/IUPAC Name]
methanone, [4-[4-[[(1E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylene]amino]phenyl]-1-piperazinyl]-2-thienyl-
Piperazinium, 1-[4-[[(1E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylene]amino]phenyl]-4-(2-thienylcarbonyl)-, inner salt [ACD/Index Name]
(4-{4-[(3-Ethoxy-2-hydroxy-5-nitro-benzylidene)-amino]-phenyl}-piperazin-1-yl)-thiophen-2-yl-methanone
[4-(4-{[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]amino}phenyl)piperazin-1-yl](thiophen-2-yl)methanone
2-ETHOXY-4-NITRO-6-[(1E)-({4-[4-(THIOPHENE-2-CARBONYL)PIPERAZIN-1-YL]PHENYL}IMINO)METHYL]PHENOL
2-ethoxy-4-nitro-6-[(E)-({4-[4-(2-thienylcarbonyl)piperazin-1-yl]phenyl}imino)methyl]phenol
More...

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

Density:
Boiling Point: 730.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.4±3.0 kJ/mol
Flash Point: 395.4±32.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 323.19
ACD/KOC (pH 5.5): 1903.62
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 19.39
ACD/KOC (pH 7.4): 114.18
Polar Surface Area: 143 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.2E-016  (Modified Grain method)
    Subcooled liquid VP: 2.25E-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):  0.6536
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.394 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.096E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -19.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.731
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4663
   Biowin2 (Non-Linear Model)     :   0.0631
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6569  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0803  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4109
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1214
 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):  3E-011 Pa (2.25E-013 mm Hg)
  Log Koa (Koawin est  ): 22.731
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E+005 
       Octanol/air (Koa) model:  1.32E+010 
   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 = 226.5662 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.567 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    :  4.217E+005
      Log Koc:  5.625 

 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 = 2.153 (BCF = 142.2)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.508E+017  hours   (2.295E+016 days)
    Half-Life from Model Lake : 6.009E+018  hours   (2.504E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              18.76  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  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       3.24e-008       1.13         1000       
   Water     4.41            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.861           3.89e+004    0          
     Persistence Time: 7.84e+003 hr

Click to predict properties on the Chemicalize site


Advertisement