ChemSpider 2D Image | Raltegravir Amine | C16H19FN4O3

Raltegravir Amine

  • Molecular FormulaC16H19FN4O3
  • Average mass334.345 Da
  • Monoisotopic mass334.144104 Da
  • ChemSpider ID19932018

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

2-(1-Amino-1-methylethyl)-N-(4-fluorobenzyl)-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
2-(2-Amino-2-propanyl)-N-(4-fluorbenzyl)-5-hydroxy-1-methyl-6-oxo-1,6-dihydro-4-pyrimidincarboxamid [German] [ACD/IUPAC Name]
2-(2-Amino-2-propanyl)-N-(4-fluorobenzyl)-5-hydroxy-1-methyl-6-oxo-1,6-dihydro-4-pyrimidinecarboxamide [ACD/IUPAC Name]
2-(2-Amino-2-propanyl)-N-(4-fluorobenzyl)-5-hydroxy-1-méthyl-6-oxo-1,6-dihydro-4-pyrimidinecarboxamide [French] [ACD/IUPAC Name]
4-Pyrimidinecarboxamide, 2-(1-amino-1-methylethyl)-N-[(4-fluorophenyl)methyl]-1,6-dihydro-5-hydroxy-1-methyl-6-oxo- [ACD/Index Name]
518048-03-8 [RN]
Raltegravir Amine
T6VN DNJ B1 CXZ1&1 EVM1R DF& FQ [WLN]
[518048-03-8] [RN]
1189508-85-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5U1A5S652K [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: 1.607
    Molar Refractivity: 85.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.55
    ACD/LogD (pH 5.5): -2.94
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.93
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 108 Å2
    Polarizability: 33.9±0.5 10-24cm3
    Surface Tension: 48.3±7.0 dyne/cm
    Molar Volume: 247.6±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) =  0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.11E-015  (Modified Grain method)
    Subcooled liquid VP: 1.66E-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):  2020
       log Kow used: 0.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6379e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Acrylamides
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.548E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.68  (KowWin est)
  Log Kaw used:  -14.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.685
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3273
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9172  (months      )
   Biowin4 (Primary Survey Model) :   3.8090  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2285
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9516
 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):  2.21E-010 Pa (1.66E-012 mm Hg)
  Log Koa (Koawin est  ): 14.685
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E+004 
       Octanol/air (Koa) model:  119 
   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 =  57.4222 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.235 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    :  778.5
      Log Koc:  2.891 

 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: 0.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.424E+012  hours   (1.843E+011 days)
    Half-Life from Model Lake : 4.826E+013  hours   (2.011E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00232         4.35         1000       
   Water     46.3            1.44e+003    1000       
   Soil      53.6            2.88e+003    1000       
   Sediment  0.0943          1.3e+004     0          
     Persistence Time: 1.22e+003 hr

    Click to predict properties on the Chemicalize site


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