ChemSpider 2D Image | N-(6-Amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N~2~-(2-chloro-6-fluorobenzyl)-N-ethyl-N~2~-methylglycinamide | C23H25ClFN5O3

N-(6-Amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N2-(2-chloro-6-fluorobenzyl)-N-ethyl-N2-methylglycinamide

  • Molecular FormulaC23H25ClFN5O3
  • Average mass473.928 Da
  • Monoisotopic mass473.162994 Da
  • ChemSpider ID1993335

More details:

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

Acetamide, N-[6-amino-1,2,3,4-tetrahydro-2,4-dioxo-1-(phenylmethyl)-5-pyrimidinyl]-2-[[(2-chloro-6-fluorophenyl)methyl]methylamino]-N-ethyl- [ACD/Index Name]
N-(6-Amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N2-(2-chlor-6-fluorbenzyl)-N-ethyl-N2-methylglycinamid [German] [ACD/IUPAC Name]
N-(6-Amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N2-(2-chloro-6-fluorobenzyl)-N-ethyl-N2-methylglycinamide [ACD/IUPAC Name]
N-(6-Amino-1-benzyl-2,4-dioxo-1,2,3,4-tétrahydro-5-pyrimidinyl)-N2-(2-chloro-6-fluorobenzyl)-N-éthyl-N2-méthylglycinamide [French] [ACD/IUPAC Name]

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

MLS000389143 [DBID]
SMR000255416 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.650
Molar Refractivity: 124.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.47
ACD/LogD (pH 5.5): 1.35
ACD/BCF (pH 5.5): 5.44
ACD/KOC (pH 5.5): 99.76
ACD/LogD (pH 7.4): 1.56
ACD/BCF (pH 7.4): 8.92
ACD/KOC (pH 7.4): 163.58
Polar Surface Area: 99 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 65.1±5.0 dyne/cm
Molar Volume: 340.0±5.0 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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  727.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  318.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-017  (Modified Grain method)
    Subcooled liquid VP: 3.06E-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):  9.831
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  246.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.515E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -17.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.302
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1837
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2757  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9777  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5452
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6987
 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):  4.08E-012 Pa (3.06E-014 mm Hg)
  Log Koa (Koawin est  ): 20.302
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.35E+005 
       Octanol/air (Koa) model:  4.92E+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 = 143.5461 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.894 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    :  2.357E+005
      Log Koc:  5.372 

 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 = 1.129 (BCF = 13.47)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.35E+016  hours   (1.813E+015 days)
    Half-Life from Model Lake : 4.746E+017  hours   (1.977E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       7.01e-006       1.77         1000       
   Water     14.4            4.32e+003    1000       
   Soil      85.5            8.64e+003    1000       
   Sediment  0.104           3.89e+004    0          
     Persistence Time: 4.25e+003 hr

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