ChemSpider 2D Image | 6-Amino-1-benzyl-5-(3-hydroxy-propylamino)-1H-pyrimidine-2,4-dione | C14H18N4O3

6-Amino-1-benzyl-5-(3-hydroxy-propylamino)-1H-pyrimidine-2,4-dione

  • Molecular FormulaC14H18N4O3
  • Average mass290.318 Da
  • Monoisotopic mass290.137878 Da
  • ChemSpider ID1782477

More details:






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

2,4(1H,3H)-Pyrimidinedione, 6-amino-5-[(3-hydroxypropyl)amino]-1-(phenylmethyl)- [ACD/Index Name]
568544-08-1 [RN]
6-Amino-1-benzyl-5-((3-hydroxypropyl)amino)pyrimidine-2,4(1H,3H)-dione
6-Amino-1-benzyl-5-(3-hydroxy-propylamino)-1H-pyrimidine-2,4-dione
6-Amino-1-benzyl-5-[(3-hydroxypropyl)amino]-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
6-Amino-1-benzyl-5-[(3-hydroxypropyl)amino]-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
6-Amino-1-benzyl-5-[(3-hydroxypropyl)amino]-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
6-?amino-?5-?[(3-?hydroxypropyl)?amino]?-?1-?(phenylmethyl)?-2,?4(1H,?3H)?-?Pyrimidinedione
6-amino-1-benzyl-5-[(3-hydroxypropyl)amino]-1,2,3,4-tetrahydropyrimidine-2,4-dione
MFCD03965299 [MDL number]

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

ZINC03269814 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.652
Molar Refractivity: 77.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -1.02
ACD/LogD (pH 5.5): -0.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.63
ACD/LogD (pH 7.4): -0.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.43
Polar Surface Area: 108 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 69.8±5.0 dyne/cm
Molar Volume: 212.7±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) =  -0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.03E-016  (Modified Grain method)
    Subcooled liquid VP: 2.9E-013 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):  1640
       log Kow used: -0.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   6.34E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.103E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.44  (KowWin est)
  Log Kaw used:  -16.586  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.146
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2038
   Biowin2 (Non-Linear Model)     :   0.9824
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7885  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6498  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2098
   Biowin6 (MITI Non-Linear Model):   0.0252
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1351
 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):  3.87E-011 Pa (2.9E-013 mm Hg)
  Log Koa (Koawin est  ): 16.146
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.76E+004 
       Octanol/air (Koa) model:  3.44E+003 
   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 = 119.2484 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.076 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    :  115.8
      Log Koc:  2.064 

 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: -0.44 (estimated)

 Volatilization from Water:
    Henry LC:  6.34E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.573E+015  hours   (6.556E+013 days)
    Half-Life from Model Lake : 1.717E+016  hours   (7.152E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       7.91e-005       2.12         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr




                    

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