ChemSpider 2D Image | acetamide, N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-hydroxy-6-propyl-2-pyrimidinyl)thio]- | C17H19N3O4S

acetamide, N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-hydroxy-6-propyl-2-pyrimidinyl)thio]-

  • Molecular FormulaC17H19N3O4S
  • Average mass361.415 Da
  • Monoisotopic mass361.109619 Da
  • ChemSpider ID1552690

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

Acetamide, N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(1,6-dihydro-6-oxo-4-propyl-2-pyrimidinyl)thio]- [ACD/Index Name]
acetamide, N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-hydroxy-6-propyl-2-pyrimidinyl)thio]-
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-[(4-oxo-6-propyl-1,4-dihydro-2-pyrimidinyl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-[(4-oxo-6-propyl-1,4-dihydro-2-pyrimidinyl)sulfanyl]acetamide [ACD/IUPAC Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-[(4-oxo-6-propyl-1,4-dihydro-2-pyrimidinyl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-[(6-oxo-4-propyl-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamide
454651-97-9 [RN]
MFCD03755951
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-hydroxy-6-propyl-2-pyrimidinyl)thio]acetamide
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-hydroxy-6-propylpyrimidin-2-yl)sulfanyl]acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 06417108 [DBID]
ZINC02504066 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.660
Molar Refractivity: 94.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 2.03
ACD/BCF (pH 5.5): 20.53
ACD/KOC (pH 5.5): 302.13
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 13.79
ACD/KOC (pH 7.4): 202.96
Polar Surface Area: 114 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 55.0±7.0 dyne/cm
Molar Volume: 256.0±7.0 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) =  -0.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  654.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.51E-015  (Modified Grain method)
    Subcooled liquid VP: 2.66E-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):  651.3
       log Kow used: -0.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.9867e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.90E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.563E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.47  (KowWin est)
  Log Kaw used:  -14.698  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.228
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0909
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3289  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5122  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0206
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7820
 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):  3.55E-010 Pa (2.66E-012 mm Hg)
  Log Koa (Koawin est  ): 14.228
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.46E+003 
       Octanol/air (Koa) model:  41.5 
   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 = 327.0712 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.546 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.322500 E-17 cm3/molecule-sec
      Half-Life =     0.181 Days (at 7E11 mol/cm3)
      Half-Life =      4.350 Hrs
   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    :  1401
      Log Koc:  3.147 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.47 (estimated)

 Volatilization from Water:
    Henry LC:  4.9E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.272E+013  hours   (9.465E+011 days)
    Half-Life from Model Lake : 2.478E+014  hours   (1.033E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000468        0.665        1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 970 hr




                    

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