ChemSpider 2D Image | 6-Amino-1-benzyl-5-{[2-(1-cyclohexen-1-yl)ethyl]amino}-2,4(1H,3H)-pyrimidinedione | C19H24N4O2

6-Amino-1-benzyl-5-{[2-(1-cyclohexen-1-yl)ethyl]amino}-2,4(1H,3H)-pyrimidinedione

  • Molecular FormulaC19H24N4O2
  • Average mass340.419 Da
  • Monoisotopic mass340.189911 Da
  • ChemSpider ID1765639

More details:

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

2,4(1H,3H)-Pyrimidinedione, 6-amino-5-[[2-(1-cyclohexen-1-yl)ethyl]amino]-1-(phenylmethyl)- [ACD/Index Name]
6-Amino-1-benzyl-5-{[2-(1-cyclohexen-1-yl)ethyl]amino}-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
6-Amino-1-benzyl-5-{[2-(1-cyclohexen-1-yl)ethyl]amino}-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
6-Amino-1-benzyl-5-{[2-(1-cyclohexén-1-yl)éthyl]amino}-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
554423-30-2 [RN]
6-Amino-1-benzyl-5-(2-cyclohex-1-enyl-ethylamino)-1H-pyrimidine-2,4-dione
6-amino-1-benzyl-5-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-2,4-quinone
6-amino-1-benzyl-5-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-1,2,3,4-tetrahydropyrimidine-2,4-dione
MFCD03980987 [MDL number]

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

MLS000081679 [DBID]
SMR000062886 [DBID]
ZINC03246454 [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: 1.636
Molar Refractivity: 97.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 12.18
ACD/KOC (pH 5.5): 197.61
ACD/LogD (pH 7.4): 1.81
ACD/BCF (pH 7.4): 13.72
ACD/KOC (pH 7.4): 222.51
Polar Surface Area: 87 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 59.7±5.0 dyne/cm
Molar Volume: 270.7±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.12E-014  (Modified Grain method)
    Subcooled liquid VP: 3.13E-011 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):  12.97
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  627.73 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 :   3.27E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.459E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -11.874  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.074
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0212
   Biowin2 (Non-Linear Model)     :   0.8997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5178  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4480  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0647
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4228
 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):  4.17E-009 Pa (3.13E-011 mm Hg)
  Log Koa (Koawin est  ): 15.074
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  719 
       Octanol/air (Koa) model:  291 
   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 = 206.8471 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.621 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.174999 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.222 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  4.525E+004
      Log Koc:  4.656 

 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 = 1.768 (BCF = 58.56)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  3.27E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.304E+010  hours   (1.376E+009 days)
    Half-Life from Model Lake : 3.604E+011  hours   (1.502E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       0.00766         0.421        1000       
   Water     14.8            900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  0.532           8.1e+003     0          
     Persistence Time: 1.4e+003 hr

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