ChemSpider 2D Image | 6-Amino-1-butyl-5-cyclopentylamino-1H-pyrimidine-2,4-dione | C13H22N4O2

6-Amino-1-butyl-5-cyclopentylamino-1H-pyrimidine-2,4-dione

  • Molecular FormulaC13H22N4O2
  • Average mass266.339 Da
  • Monoisotopic mass266.174286 Da
  • ChemSpider ID1765641

More details:

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

2,4(1H,3H)-Pyrimidinedione, 6-amino-1-butyl-5-(cyclopentylamino)- [ACD/Index Name]
6-Amino-1-butyl-5-(cyclopentylamino)-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
6-Amino-1-butyl-5-(cyclopentylamino)-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
6-Amino-1-butyl-5-(cyclopentylamino)-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
6-amino-1-butyl-5-(cyclopentylamino)pyrimidine-2,4(1H,3H)-dione
6-Amino-1-butyl-5-cyclopentylamino-1H-pyrimidine-2,4-dione
568555-61-3 [RN]
6-amino-1-butyl-5-(cyclopentylamino)-1,2,3,4-tetrahydropyrimidine-2,4-dione
MFCD03980989 [MDL number]
NIQ

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

ZINC03246457 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.577
Molar Refractivity: 72.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.23
ACD/LogD (pH 5.5): 0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 30.15
ACD/LogD (pH 7.4): 0.32
ACD/BCF (pH 7.4): 1.01
ACD/KOC (pH 7.4): 34.49
Polar Surface Area: 87 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 53.7±5.0 dyne/cm
Molar Volume: 219.0±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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.63E-011  (Modified Grain method)
    Subcooled liquid VP: 6.32E-009 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):  853.6
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61642 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 :   3.91E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.901E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -10.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.376
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0368
   Biowin2 (Non-Linear Model)     :   0.9641
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9578  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8191  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2263
   Biowin6 (MITI Non-Linear Model):   0.0264
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4307
 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):  8.43E-007 Pa (6.32E-009 mm Hg)
  Log Koa (Koawin est  ): 12.376
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.56 
       Octanol/air (Koa) model:  0.583 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.8420 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.045 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): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  225.6
      Log Koc:  2.353 

 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 = 0.518 (BCF = 3.298)
       log Kow used: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  3.91E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.444E+009  hours   (1.018E+008 days)
    Half-Life from Model Lake : 2.666E+010  hours   (1.111E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.00167         2.06         1000       
   Water     28.1            360          1000       
   Soil      71.8            720          1000       
   Sediment  0.0699          3.24e+003    0          
     Persistence Time: 658 hr

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