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Search term: MF = 'C_{21}H_{21}N_{3}O_{2}S'
ChemSpider 2D Image | N-(5-Pentyl-1,3,4-thiadiazol-2-yl)-9H-xanthene-9-carboxamide | C21H21N3O2S

N-(5-Pentyl-1,3,4-thiadiazol-2-yl)-9H-xanthene-9-carboxamide

  • Molecular FormulaC21H21N3O2S
  • Average mass379.475 Da
  • Monoisotopic mass379.135437 Da
  • ChemSpider ID1651754

More details:

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

9H-Xanthene-9-carboxamide, N-(5-pentyl-1,3,4-thiadiazol-2-yl)- [ACD/Index Name]
N-(5-Pentyl-1,3,4-thiadiazol-2-yl)-9H-xanthen-9-carboxamid [German] [ACD/IUPAC Name]
N-(5-Pentyl-1,3,4-thiadiazol-2-yl)-9H-xanthene-9-carboxamide [ACD/IUPAC Name]
N-(5-Pentyl-1,3,4-thiadiazol-2-yl)-9H-xanthène-9-carboxamide [French] [ACD/IUPAC Name]
708226-86-2 [RN]
9H-Xanthene-9-carboxylic acid (5-pentyl-[1,3,4]thiadiazol-2-yl)-amide
MFCD04278004
N-(5-pentyl(1,3,4-thiadiazol-2-yl))xanthen-9-ylcarboxamide

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

ZINC02857442 [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: 1.650
    Molar Refractivity: 107.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.95
    ACD/LogD (pH 5.5): 5.10
    ACD/BCF (pH 5.5): 4407.10
    ACD/KOC (pH 5.5): 14086.27
    ACD/LogD (pH 7.4): 4.86
    ACD/BCF (pH 7.4): 2529.00
    ACD/KOC (pH 7.4): 8083.35
    Polar Surface Area: 92 Å2
    Polarizability: 42.5±0.5 10-24cm3
    Surface Tension: 61.9±3.0 dyne/cm
    Molar Volume: 294.0±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) =  5.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.96E-013  (Modified Grain method)
    Subcooled liquid VP: 1.28E-010 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):  0.007848
       log Kow used: 5.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027117 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.96E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.519E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.40  (KowWin est)
  Log Kaw used:  -12.791  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.191
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1267
   Biowin2 (Non-Linear Model)     :   0.9962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3969  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7148  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0540
   Biowin6 (MITI Non-Linear Model):   0.0216
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8397
 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):  1.71E-008 Pa (1.28E-010 mm Hg)
  Log Koa (Koawin est  ): 18.191
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  176 
       Octanol/air (Koa) model:  3.81E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.2882 E-12 cm3/molecule-sec
      Half-Life =     0.555 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.654 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.318E+005
      Log Koc:  5.120 

 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 = 3.455 (BCF = 2848)
       log Kow used: 5.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.96E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.88E+011  hours   (1.2E+010 days)
    Half-Life from Model Lake : 3.142E+012  hours   (1.309E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              86.88  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.15  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       0.000247        13.3         1000       
   Water     6               900          1000       
   Soil      62.4            1.8e+003     1000       
   Sediment  31.6            8.1e+003     0          
     Persistence Time: 2.63e+003 hr

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