ChemSpider 2D Image | MFCD02080397 | C19H16N4O5S

MFCD02080397

  • Molecular FormulaC19H16N4O5S
  • Average mass412.419 Da
  • Monoisotopic mass412.084137 Da
  • ChemSpider ID2068196

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

1,4-Benzodioxin-2-carboxamide, 2,3-dihydro-N-[4-[(2-pyrimidinylamino)sulfonyl]phenyl]- [ACD/Index Name]
MFCD02080397
N-[4-(2-Pyrimidinylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxin-2-carboxamid [German] [ACD/IUPAC Name]
N-[4-(2-Pyrimidinylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide [ACD/IUPAC Name]
N-[4-(2-Pyrimidinylsulfamoyl)phényl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide [French] [ACD/IUPAC Name]
N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
2H,3H-benzo[e]1,4-dioxan-2-yl-N-{4-[(pyrimidin-2-ylamino)sulfonyl]phenyl}carbo xamide
2H,3H-benzo[e]1,4-dioxan-2-yl-N-{4-[(pyrimidin-2-ylamino)sulfonyl]phenyl}carboxamide
307540-41-6 [RN]
N-(4-((2-PYRIMIDINYLAMINO)SULFONYL)PH)2,3-DIHYDRO-1,4-BENZODIOXINE-2-CARBOXAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03538605 [DBID]
BIM-0001856.P001 [DBID]
CBMicro_001664 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.683
    Molar Refractivity: 103.3±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.70
    ACD/LogD (pH 5.5): 1.66
    ACD/BCF (pH 5.5): 10.37
    ACD/KOC (pH 5.5): 176.12
    ACD/LogD (pH 7.4): 0.57
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 14.20
    Polar Surface Area: 128 Å2
    Polarizability: 41.0±0.5 10-24cm3
    Surface Tension: 77.9±3.0 dyne/cm
    Molar Volume: 272.5±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-014  (Modified Grain method)
    Subcooled liquid VP: 9.98E-012 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):  49.26
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.513 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.10E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.939E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -13.776  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.786
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0252
   Biowin2 (Non-Linear Model)     :   0.9871
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1173  (months      )
   Biowin4 (Primary Survey Model) :   3.6124  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1248
   Biowin6 (MITI Non-Linear Model):   0.0119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5061
 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):  1.33E-009 Pa (9.98E-012 mm Hg)
  Log Koa (Koawin est  ): 15.786
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E+003 
       Octanol/air (Koa) model:  1.5E+003 
   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 =  59.4243 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.160 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    :  2154
      Log Koc:  3.333 

 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 = 0.848 (BCF = 7.04)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  4.1E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.9E+012  hours   (1.208E+011 days)
    Half-Life from Model Lake : 3.164E+013  hours   (1.318E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       0.000507        4.32         1000       
   Water     23              1.44e+003    1000       
   Soil      77              2.88e+003    1000       
   Sediment  0.0918          1.3e+004     0          
     Persistence Time: 1.9e+003 hr

    Click to predict properties on the Chemicalize site


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