ChemSpider 2D Image | N-(3,4-Dimethylphenyl)-2-{[6-(4-fluorobenzyl)-4-oxo-1,4,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl}acetamide | C24H25FN4O2S

N-(3,4-Dimethylphenyl)-2-{[6-(4-fluorobenzyl)-4-oxo-1,4,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl}acetamide

  • Molecular FormulaC24H25FN4O2S
  • Average mass452.544 Da
  • Monoisotopic mass452.168213 Da
  • ChemSpider ID1603596

More details:

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

Acetamide, N-(3,4-dimethylphenyl)-2-[[6-[(4-fluorophenyl)methyl]-1,4,5,6,7,8-hexahydro-4-oxopyrido[4,3-d]pyrimidin-2-yl]thio]- [ACD/Index Name]
N-(3,4-Dimethylphenyl)-2-{[6-(4-fluorbenzyl)-4-oxo-1,4,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
N-(3,4-Dimethylphenyl)-2-{[6-(4-fluorobenzyl)-4-oxo-1,4,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl}acetamide [ACD/IUPAC Name]
N-(3,4-Diméthylphényl)-2-{[6-(4-fluorobenzyl)-4-oxo-1,4,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
N-(3,4-Dimethyl-phenyl)-2-[6-(4-fluoro-benzyl)-4-oxo-3,4,5,6,7,8-hexahydro-pyrido[4,3-d]pyrimidin-2-ylsulfanyl]-acetamide
N-(3,4-dimethylphenyl)-2-{[6-(4-fluorobenzyl)-4-oxo-3,4,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl}acetamide

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

MLS000697259 [DBID]
SMR000237962 [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: 1.658
Molar Refractivity: 125.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 97.62
ACD/KOC (pH 5.5): 587.81
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 456.97
ACD/KOC (pH 7.4): 2751.67
Polar Surface Area: 99 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 49.5±7.0 dyne/cm
Molar Volume: 339.7±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  735.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  322.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.16E-018  (Modified Grain method)
    Subcooled liquid VP: 1.86E-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):  6.251
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.903 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.17E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.773E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -17.675  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.435
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1637
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3334  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9886  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3817
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5596
 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):  2.48E-012 Pa (1.86E-014 mm Hg)
  Log Koa (Koawin est  ): 20.435
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21E+006 
       Octanol/air (Koa) model:  6.68E+007 
   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 = 274.3524 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.070 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   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    :  2.561E+006
      Log Koc:  6.408 

 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 = 1.429 (BCF = 26.85)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  5.17E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.409E+016  hours   (1.004E+015 days)
    Half-Life from Model Lake : 2.628E+017  hours   (1.095E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       1.55e-005       0.233        1000       
   Water     8.86            4.32e+003    1000       
   Soil      91              8.64e+003    1000       
   Sediment  0.139           3.89e+004    0          
     Persistence Time: 5.67e+003 hr

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