ChemSpider 2D Image | N-(6-Amino-4-oxo-2-{[2-oxo-2-(1-pyrrolidinyl)ethyl]sulfanyl}-1,4-dihydro-5-pyrimidinyl)-3,4-difluorobenzamide | C17H17F2N5O3S

N-(6-Amino-4-oxo-2-{[2-oxo-2-(1-pyrrolidinyl)ethyl]sulfanyl}-1,4-dihydro-5-pyrimidinyl)-3,4-difluorobenzamide

  • Molecular FormulaC17H17F2N5O3S
  • Average mass409.410 Da
  • Monoisotopic mass409.102020 Da
  • ChemSpider ID5806396

More details:






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

Benzamide, N-[6-amino-1,4-dihydro-4-oxo-2-[[2-oxo-2-(1-pyrrolidinyl)ethyl]thio]-5-pyrimidinyl]-3,4-difluoro- [ACD/Index Name]
N-(6-Amino-4-oxo-2-{[2-oxo-2-(1-pyrrolidinyl)ethyl]sulfanyl}-1,4-dihydro-5-pyrimidinyl)-3,4-difluorbenzamid [German] [ACD/IUPAC Name]
N-(6-Amino-4-oxo-2-{[2-oxo-2-(1-pyrrolidinyl)ethyl]sulfanyl}-1,4-dihydro-5-pyrimidinyl)-3,4-difluorobenzamide [ACD/IUPAC Name]
N-(6-Amino-4-oxo-2-{[2-oxo-2-(1-pyrrolidinyl)éthyl]sulfanyl}-1,4-dihydro-5-pyrimidinyl)-3,4-difluorobenzamide [French] [ACD/IUPAC Name]
N-(4-amino-6-oxo-2-((2-oxo-2-(pyrrolidin-1-yl)ethyl)thio)-1,6-dihydropyrimidin-5-yl)-3,4-difluorobenzamide

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

ZINC05082167 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.700
Molar Refractivity: 98.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.38
ACD/LogD (pH 5.5): -0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 21.04
ACD/LogD (pH 7.4): -0.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.86
Polar Surface Area: 142 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 61.9±7.0 dyne/cm
Molar Volume: 254.5±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) =  -0.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  709.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.63E-017  (Modified Grain method)
    Subcooled liquid VP: 9.02E-014 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):  140.6
       log Kow used: -0.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.157E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.04  (KowWin est)
  Log Kaw used:  -19.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.187
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4932
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3966  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.7381  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0316
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8627
 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):  1.2E-011 Pa (9.02E-014 mm Hg)
  Log Koa (Koawin est  ): 19.187
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.49E+005 
       Octanol/air (Koa) model:  3.78E+006 
   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 = 128.5691 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.998 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  9.192E+004
      Log Koc:  4.963 

 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: -0.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.17E+017  hours   (3.404E+016 days)
    Half-Life from Model Lake : 8.913E+018  hours   (3.714E+017 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       3.1e-007        1.97         1000       
   Water     53.2            4.32e+003    1000       
   Soil      46.7            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.53e+003 hr




                    

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