ChemSpider 2D Image | (3-Butyl-2,6-dioxo-7-propyl-2,3,6,7-tetrahydro-1H-purin-8-yl)methyl (2-methoxyphenyl)carbamate | C21H27N5O5

(3-Butyl-2,6-dioxo-7-propyl-2,3,6,7-tetrahydro-1H-purin-8-yl)methyl (2-methoxyphenyl)carbamate

  • Molecular FormulaC21H27N5O5
  • Average mass429.470 Da
  • Monoisotopic mass429.201233 Da
  • ChemSpider ID4065264

More details:

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

(2-Méthoxyphényl)carbamate de (3-butyl-2,6-dioxo-7-propyl-2,3,6,7-tétrahydro-1H-purin-8-yl)méthyle [French] [ACD/IUPAC Name]
(3-Butyl-2,6-dioxo-7-propyl-2,3,6,7-tetrahydro-1H-purin-8-yl)methyl (2-methoxyphenyl)carbamate [ACD/IUPAC Name]
(3-Butyl-2,6-dioxo-7-propyl-2,3,6,7-tetrahydro-1H-purin-8-yl)methyl-(2-methoxyphenyl)carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-(2-methoxyphenyl)-, (3-butyl-2,3,6,7-tetrahydro-2,6-dioxo-7-propyl-1H-purin-8-yl)methyl ester [ACD/Index Name]

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

ZINC03367905 [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: 1.621
Molar Refractivity: 113.5±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 107.89
ACD/KOC (pH 5.5): 992.64
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 107.21
ACD/KOC (pH 7.4): 986.43
Polar Surface Area: 115 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 50.6±7.0 dyne/cm
Molar Volume: 322.8±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  720.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  315.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-017  (Modified Grain method)
    Subcooled liquid VP: 4.74E-014 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):  0.8526
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020702 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Imides
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.697E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -16.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8630
   Biowin2 (Non-Linear Model)     :   0.8820
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4436  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7679  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1883
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1985
 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):  6.32E-012 Pa (4.74E-014 mm Hg)
  Log Koa (Koawin est  ): 20.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.75E+005 
       Octanol/air (Koa) model:  4.12E+007 
   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 =  89.1165 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.440 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  869.9
      Log Koc:  2.939 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.712E-002  L/mol-sec
  Kb Half-Life at pH 8:     216.114  days   
  Kb Half-Life at pH 7:       5.917  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.340 (BCF = 218.8)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.333E+014  hours   (3.889E+013 days)
    Half-Life from Model Lake : 1.018E+016  hours   (4.242E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              27.83  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.53  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       0.000441        2.88         1000       
   Water     11              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  2.31            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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