ChemSpider 2D Image | N-(furan-2-ylmethyl)phenothiazine-10-carboxamide | C18H14N2O2S

N-(furan-2-ylmethyl)phenothiazine-10-carboxamide

  • Molecular FormulaC18H14N2O2S
  • Average mass322.381 Da
  • Monoisotopic mass322.077606 Da
  • ChemSpider ID613963

More details:

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

10H-Phenothiazine-10-carboxamide, N-(2-furanylmethyl)- [ACD/Index Name]
N-(2-Furylmethyl)-10H-phenothiazin-10-carboxamid [German] [ACD/IUPAC Name]
N-(2-Furylmethyl)-10H-phenothiazine-10-carboxamide [ACD/IUPAC Name]
N-(2-Furylméthyl)-10H-phénothiazine-10-carboxamide [French] [ACD/IUPAC Name]
N-(furan-2-ylmethyl)phenothiazine-10-carboxamide
N-[(furan-2-yl)methyl]-10H-phenothiazine-10-carboxamide
432502-91-5 [RN]
AC1LE08H
AGN-PC-0JV6MB
ARONIS009549
More...

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

AO-081/41195320 [DBID]
EU-0046730 [DBID]
MLS000112352 [DBID]
SMR000108266 [DBID]
ZINC00088009 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 549.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.9±3.0 kJ/mol
    Flash Point: 285.9±30.1 °C
    Index of Refraction: 1.677
    Molar Refractivity: 90.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.62
    ACD/LogD (pH 5.5): 4.14
    ACD/BCF (pH 5.5): 829.40
    ACD/KOC (pH 5.5): 4274.17
    ACD/LogD (pH 7.4): 4.14
    ACD/BCF (pH 7.4): 829.38
    ACD/KOC (pH 7.4): 4274.06
    Polar Surface Area: 71 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 59.0±3.0 dyne/cm
    Molar Volume: 240.2±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.4E-010  (Modified Grain method)
    Subcooled liquid VP: 5.44E-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):  0.6439
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2753 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.85E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.216E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -9.703  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.263
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5941
   Biowin2 (Non-Linear Model)     :   0.1723
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4867  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3826  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2122
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2210
 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):  7.25E-006 Pa (5.44E-008 mm Hg)
  Log Koa (Koawin est  ): 13.263
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.414 
       Octanol/air (Koa) model:  4.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.937 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.7172 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.063 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.645E+004
      Log Koc:  4.823 

 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 = 2.040 (BCF = 109.6)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  4.85E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.167E+008  hours   (9.031E+006 days)
    Half-Life from Model Lake : 2.365E+009  hours   (9.852E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       0.000825        2.13         1000       
   Water     11.6            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.966           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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