Found 119 results

Search term: MF = 'C_{19}H_{13}NO_{4}S'
ChemSpider 2D Image | 2-Oxo-2-(10H-phenothiazin-10-yl)ethyl 2-furoate | C19H13NO4S

2-Oxo-2-(10H-phenothiazin-10-yl)ethyl 2-furoate

  • Molecular FormulaC19H13NO4S
  • Average mass351.376 Da
  • Monoisotopic mass351.056519 Da
  • ChemSpider ID1723367

More details:

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

2-Furancarboxylic acid, 2-oxo-2-(10H-phenothiazin-10-yl)ethyl ester [ACD/Index Name]
2-Furoate de 2-oxo-2-(10H-phénothiazin-10-yl)éthyle [French] [ACD/IUPAC Name]
2-Oxo-2-(10H-phenothiazin-10-yl)ethyl 2-furoate [ACD/IUPAC Name]
2-Oxo-2-(10H-phenothiazin-10-yl)ethyl-2-furoat [German] [ACD/IUPAC Name]
2-oxo-2-(10H-phenothiazin-10-yl)ethyl furan-2-carboxylate
2-OXO-2-(PHENOTHIAZIN-10-YL)ETHYL FURAN-2-CARBOXYLATE
2-oxo-2-phenothiazin-10-ylethyl furan-2-carboxylate
Furan-2-carboxylic acid 2-oxo-2-phenothiazin-10-yl-ethyl ester

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

A1312/0059635 [DBID]
TimTec1_004316 [DBID]
ZINC03118050 [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: 627.7±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.9±3.0 kJ/mol
Flash Point: 333.4±29.6 °C
Index of Refraction: 1.663
Molar Refractivity: 93.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 4.12
ACD/BCF (pH 5.5): 797.75
ACD/KOC (pH 5.5): 4156.77
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 797.75
ACD/KOC (pH 7.4): 4156.77
Polar Surface Area: 85 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 59.7±3.0 dyne/cm
Molar Volume: 252.9±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.2E-010  (Modified Grain method)
    Subcooled liquid VP: 5.99E-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):  1.23
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.706E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -9.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.971
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9646
   Biowin2 (Non-Linear Model)     :   0.9918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5087  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7752  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2770
   Biowin6 (MITI Non-Linear Model):   0.0734
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5837
 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):  7.99E-006 Pa (5.99E-008 mm Hg)
  Log Koa (Koawin est  ): 12.971
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.376 
       Octanol/air (Koa) model:  2.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.931 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.4645 E-12 cm3/molecule-sec
      Half-Life =     0.363 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.356 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.71E+004
      Log Koc:  4.233 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.432E-001  L/mol-sec
  Kb Half-Life at pH 8:      32.982  days   
  Kb Half-Life at pH 7:     329.824  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.630 (BCF = 42.63)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.92E+008  hours   (1.633E+007 days)
    Half-Life from Model Lake : 4.276E+009  hours   (1.782E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       0.000451        8.71         1000       
   Water     12.7            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.31            8.1e+003     0          
     Persistence Time: 1.78e+003 hr

Click to predict properties on the Chemicalize site


Advertisement