ChemSpider 2D Image | N1-morpholinocarbothioylbenzamide | C12H14N2O2S

N1-morpholinocarbothioylbenzamide

  • Molecular FormulaC12H14N2O2S
  • Average mass250.317 Da
  • Monoisotopic mass250.077591 Da
  • ChemSpider ID606614

More details:

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

40398-30-9 [RN]
Benzamide, N-(4-morpholinylthioxomethyl)- [ACD/Index Name]
MFCD00178433 [MDL number]
N-(4-Morpholinylcarbonothioyl)benzamid [German] [ACD/IUPAC Name]
N-(4-Morpholinylcarbonothioyl)benzamide [ACD/IUPAC Name]
N-(4-Morpholinylcarbonothioyl)benzamide [French] [ACD/IUPAC Name]
N-(4-morpholinylcarbothioyl)benzamide|N-(MORPHOLINE-4-CARBOTHIOYL)-BENZAMIDE
N-(Morpholin-4-ylcarbothioyl)benzamide
N-(Morpholinothiocarbonyl)benzamide
N1-morpholinocarbothioylbenzamide
More...

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

BIM-0008243.P001 [DBID]
CBMicro_008022 [DBID]
Maybridge1_005855 [DBID]
NSC201499 [DBID]
ZINC00071255 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.618
    Molar Refractivity: 68.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.25
    ACD/LogD (pH 5.5): 0.60
    ACD/BCF (pH 5.5): 1.68
    ACD/KOC (pH 5.5): 50.40
    ACD/LogD (pH 7.4): 0.59
    ACD/BCF (pH 7.4): 1.66
    ACD/KOC (pH 7.4): 49.95
    Polar Surface Area: 74 Å2
    Polarizability: 27.2±0.5 10-24cm3
    Surface Tension: 58.3±3.0 dyne/cm
    Molar Volume: 195.9±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.17E-008  (Modified Grain method)
    Subcooled liquid VP: 1.67E-006 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):  1239
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  279.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.35E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.109E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -9.863  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.363
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8294
   Biowin2 (Non-Linear Model)     :   0.9611
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5509  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8926  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3422
   Biowin6 (MITI Non-Linear Model):   0.1840
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2959
 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):  0.000223 Pa (1.67E-006 mm Hg)
  Log Koa (Koawin est  ): 11.363
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0135 
       Octanol/air (Koa) model:  0.0566 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.327 
       Mackay model           :  0.519 
       Octanol/air (Koa) model:  0.819 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.0965 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.867 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.423 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.16
      Log Koc:  1.208 

 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 = 0.453 (BCF = 2.839)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  3.35E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.765E+008  hours   (1.152E+007 days)
    Half-Life from Model Lake : 3.017E+009  hours   (1.257E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       6.31e-005       1.73         1000       
   Water     32.9            900          1000       
   Soil      67              1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.19e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement