ChemSpider 2D Image | 3-(4-Morpholinylcarbonothioyl)phenyl 4-nitrobenzoate | C18H16N2O5S

3-(4-Morpholinylcarbonothioyl)phenyl 4-nitrobenzoate

  • Molecular FormulaC18H16N2O5S
  • Average mass372.395 Da
  • Monoisotopic mass372.078003 Da
  • ChemSpider ID958814

More details:

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

3-(4-Morpholinylcarbonothioyl)phenyl 4-nitrobenzoate [ACD/IUPAC Name]
3-(4-Morpholinylcarbonothioyl)phenyl-4-nitrobenzoat [German] [ACD/IUPAC Name]
4-Nitrobenzoate de 3-(4-morpholinylcarbonothioyl)phényle [French] [ACD/IUPAC Name]
4-Nitro-benzoic acid 3-(morpholine-4-carbothioyl)-phenyl ester
Methanethione, 4-morpholinyl[3-[(4-nitrobenzoyl)oxy]phenyl]- [ACD/Index Name]
3-(morpholin-4-ylcarbonothioyl)phenyl 4-nitrobenzoate
3-(MORPHOLINE-4-CARBOTHIOYL)PHENYL 4-NITROBENZOATE

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

BAS 00607866 [DBID]
BIM-0009436.P001 [DBID]
CBMicro_009460 [DBID]
ZINC00866316 [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: 569.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.4±3.0 kJ/mol
Flash Point: 298.2±32.9 °C
Index of Refraction: 1.656
Molar Refractivity: 98.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.39
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 92.13
ACD/KOC (pH 5.5): 886.58
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 92.13
ACD/KOC (pH 7.4): 886.60
Polar Surface Area: 117 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 64.8±3.0 dyne/cm
Molar Volume: 268.7±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.15E-010  (Modified Grain method)
    Subcooled liquid VP: 3.04E-008 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):  71.39
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  281.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.162E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -11.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.132
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3022
   Biowin2 (Non-Linear Model)     :   0.1905
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2840  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6267  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0332
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2748
 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):  4.05E-006 Pa (3.04E-008 mm Hg)
  Log Koa (Koawin est  ): 14.132
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.74 
       Octanol/air (Koa) model:  33.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.964 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.4047 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.883 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  547.7
      Log Koc:  2.739 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.449E+001  L/mol-sec
  Kb Half-Life at pH 8:      13.283  hours  
  Kb Half-Life at pH 7:       5.535  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.482 (BCF = 30.36)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.261E+009  hours   (3.859E+008 days)
    Half-Life from Model Lake :  1.01E+011  hours   (4.21E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       3.97e-005       1.77         1000       
   Water     13.6            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  0.214           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

Click to predict properties on the Chemicalize site


Advertisement