ChemSpider 2D Image | 6-Amino-1-benzyl-5-(1-pyrrolidinyl)-2,4(1H,3H)-pyrimidinedione | C15H18N4O2

6-Amino-1-benzyl-5-(1-pyrrolidinyl)-2,4(1H,3H)-pyrimidinedione

  • Molecular FormulaC15H18N4O2
  • Average mass286.329 Da
  • Monoisotopic mass286.142975 Da
  • ChemSpider ID1817924

More details:

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

2,4(1H,3H)-Pyrimidinedione, 6-amino-1-(phenylmethyl)-5-(1-pyrrolidinyl)- [ACD/Index Name]
6-Amino-1-benzyl-5-(1-pyrrolidinyl)-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
6-Amino-1-benzyl-5-(1-pyrrolidinyl)-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
6-Amino-1-benzyl-5-(1-pyrrolidinyl)-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
571158-93-5 [RN]
6-amino-1-benzyl-5-(pyrrolidin-1-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
MFCD04606704 [MDL number]

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

ZINC03319688 [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: 1.645
Molar Refractivity: 78.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.06
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.39
ACD/KOC (pH 5.5): 43.50
ACD/LogD (pH 7.4): 0.52
ACD/BCF (pH 7.4): 1.45
ACD/KOC (pH 7.4): 45.19
Polar Surface Area: 79 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 63.1±3.0 dyne/cm
Molar Volume: 215.1±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) =  1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.3E-012  (Modified Grain method)
    Subcooled liquid VP: 9.02E-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):  1631
       log Kow used: 1.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22619 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 :   1.68E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.933E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.12  (KowWin est)
  Log Kaw used:  -12.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6879
   Biowin2 (Non-Linear Model)     :   0.4083
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3581  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1948  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1270
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8078
 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-007 Pa (9.02E-010 mm Hg)
  Log Koa (Koawin est  ): 13.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.9 
       Octanol/air (Koa) model:  4.71 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.4747 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.057 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2999
      Log Koc:  3.477 

 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 = 0.162 (BCF = 1.451)
       log Kow used: 1.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.897E+010  hours   (2.457E+009 days)
    Half-Life from Model Lake : 6.433E+011  hours   (2.681E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.000334        2.09         1000       
   Water     39.2            900          1000       
   Soil      60.7            1.8e+003     1000       
   Sediment  0.0851          8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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