ChemSpider 2D Image | 2-Methoxy-4-(4-morpholinylcarbonothioyl)phenyl 4-nitrobenzoate | C19H18N2O6S

2-Methoxy-4-(4-morpholinylcarbonothioyl)phenyl 4-nitrobenzoate

  • Molecular FormulaC19H18N2O6S
  • Average mass402.421 Da
  • Monoisotopic mass402.088562 Da
  • ChemSpider ID900198

More details:

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

2-Methoxy-4-(4-morpholinylcarbonothioyl)phenyl 4-nitrobenzoate [ACD/IUPAC Name]
2-Methoxy-4-(4-morpholinylcarbonothioyl)phenyl-4-nitrobenzoat [German] [ACD/IUPAC Name]
4-Nitrobenzoate de 2-méthoxy-4-(4-morpholinylcarbonothioyl)phényle [French] [ACD/IUPAC Name]
4-Nitro-benzoic acid 2-methoxy-4-(morpholine-4-carbothioyl)-phenyl ester
Methanethione, [3-methoxy-4-[(4-nitrobenzoyl)oxy]phenyl]-4-morpholinyl- [ACD/Index Name]
[2-methoxy-4-(morpholine-4-carbothioyl)phenyl] 4-nitrobenzoate
2-methoxy-4-(4-morpholinylcarbothioyl)phenyl 4-nitrobenzoate
2-methoxy-4-(morpholin-4-ylcarbonothioyl)phenyl 4-nitrobenzoate
2-methoxy-4-(morpholine-4-carbonothioyl)phenyl 4-nitrobenzoate
327032-58-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/10756021 [DBID]
BAS 00436739 [DBID]
BIM-0000556.P001 [DBID]
CBMicro_000389 [DBID]
EU-0002634 [DBID]
ZINC00726967 [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: 617.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.6±3.0 kJ/mol
    Flash Point: 327.5±34.3 °C
    Index of Refraction: 1.640
    Molar Refractivity: 105.4±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.57
    ACD/LogD (pH 5.5): 3.08
    ACD/BCF (pH 5.5): 128.93
    ACD/KOC (pH 5.5): 1127.74
    ACD/LogD (pH 7.4): 3.08
    ACD/BCF (pH 7.4): 128.94
    ACD/KOC (pH 7.4): 1127.77
    Polar Surface Area: 126 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 61.9±3.0 dyne/cm
    Molar Volume: 292.7±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.84E-011  (Modified Grain method)
    Subcooled liquid VP: 7.64E-009 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):  39.78
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  143.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.20E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.773E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -12.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.441
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4198
   Biowin2 (Non-Linear Model)     :   0.5928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1595  (months      )
   Biowin4 (Primary Survey Model) :   3.6605  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1312
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0809
 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):  1.02E-006 Pa (7.64E-009 mm Hg)
  Log Koa (Koawin est  ): 15.441
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.95 
       Octanol/air (Koa) model:  678 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 176.6024 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.727 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  398
      Log Koc:  2.600 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.151E+001  L/mol-sec
  Kb Half-Life at pH 8:      16.722  hours  
  Kb Half-Life at pH 7:       6.968  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.545 (BCF = 35.04)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  7.2E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.631E+011  hours   (6.797E+009 days)
    Half-Life from Model Lake :  1.78E+012  hours   (7.415E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       6.38e-006       1.45         1000       
   Water     11.2            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  0.227           1.3e+004     0          
     Persistence Time: 2.64e+003 hr

    Click to predict properties on the Chemicalize site


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