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Search term: MAXNMKDHPDZTAV-MRXNPFEDSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 3-[(2R)-2-Amino-4-methylpentyl]-1-(2,6-difluorobenzyl)-5-(2-fluoro-3-methoxyphenyl)-6-methyl-2,4(1H,3H)-pyrimidinedione | C25H28F3N3O3

3-[(2R)-2-Amino-4-methylpentyl]-1-(2,6-difluorobenzyl)-5-(2-fluoro-3-methoxyphenyl)-6-methyl-2,4(1H,3H)-pyrimidinedione

  • Molecular FormulaC25H28F3N3O3
  • Average mass475.503 Da
  • Monoisotopic mass475.208282 Da
  • ChemSpider ID9411915

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2,4(1H,3H)-Pyrimidinedione, 3-[(2R)-2-amino-4-methylpentyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methyl- [ACD/Index Name]
3-[(2R)-2-Amino-4-methylpentyl]-1-(2,6-difluorbenzyl)-5-(2-fluor-3-methoxyphenyl)-6-methyl-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
3-[(2R)-2-Amino-4-methylpentyl]-1-(2,6-difluorobenzyl)-5-(2-fluoro-3-methoxyphenyl)-6-methyl-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
3-[(2R)-2-Amino-4-méthylpentyl]-1-(2,6-difluorobenzyl)-5-(2-fluoro-3-méthoxyphényl)-6-méthyl-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
3-[(2R)-2-amino-4-methylpentyl]-1-(2,6-difluorobenzyl)-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4(1H,3H)-dione
3-((R)-2-Amino-4-methyl-pentyl)-1-(2,6-difluoro-benzyl)-5-(2-fluoro-3-methoxy-phenyl)-6-methyl-1H-pyrimidine-2,4-dione
CHEMBL117670

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

Density: 1.3±0.1 g/cm3
Boiling Point: 578.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.6±3.0 kJ/mol
Flash Point: 303.8±32.9 °C
Index of Refraction: 1.557
Molar Refractivity: 121.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.34
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 1.36
ACD/KOC (pH 5.5): 5.79
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 6.45
ACD/KOC (pH 7.4): 27.42
Polar Surface Area: 76 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 378.0±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) =  5.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-013  (Modified Grain method)
    Subcooled liquid VP: 1.09E-010 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):  0.04583
       log Kow used: 5.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0086527 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 :   9.44E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.478E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.09  (KowWin est)
  Log Kaw used:  -14.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.503
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.6231
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8938  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3225  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4291
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0135
 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):  1.45E-008 Pa (1.09E-010 mm Hg)
  Log Koa (Koawin est  ): 19.503
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  206 
       Octanol/air (Koa) model:  7.82E+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 =  97.5861 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.315 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 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    :  8.132E+005
      Log Koc:  5.910 

 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 = 3.222 (BCF = 1669)
       log Kow used: 5.09 (estimated)

 Volatilization from Water:
    Henry LC:  9.44E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.352E+013  hours   (5.635E+011 days)
    Half-Life from Model Lake : 1.475E+014  hours   (6.148E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              80.36  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.67  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       1.88e-006       0.771        1000       
   Water     2.75            4.32e+003    1000       
   Soil      81              8.64e+003    1000       
   Sediment  16.3            3.89e+004    0          
     Persistence Time: 9.71e+003 hr

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