ChemSpider 2D Image | N-(6-Amino-1-butyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-benzyl-2-[5-(2-methylphenyl)-2H-tetrazol-2-yl]acetamide | C25H28N8O3

N-(6-Amino-1-butyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-benzyl-2-[5-(2-methylphenyl)-2H-tetrazol-2-yl]acetamide

  • Molecular FormulaC25H28N8O3
  • Average mass488.542 Da
  • Monoisotopic mass488.228424 Da
  • ChemSpider ID10995130

More details:

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

2H-Tetrazole-2-acetamide, N-(6-amino-1-butyl-1,2,3,4-tetrahydro-2,4-dioxo-5-pyrimidinyl)-5-(2-methylphenyl)-N-(phenylmethyl)- [ACD/Index Name]
N-(6-Amino-1-butyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-benzyl-2-[5-(2-methylphenyl)-2H-tetrazol-2-yl]acetamid [German] [ACD/IUPAC Name]
N-(6-Amino-1-butyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-benzyl-2-[5-(2-methylphenyl)-2H-tetrazol-2-yl]acetamide [ACD/IUPAC Name]
N-(6-Amino-1-butyl-2,4-dioxo-1,2,3,4-tétrahydro-5-pyrimidinyl)-N-benzyl-2-[5-(2-méthylphényl)-2H-tétrazol-2-yl]acétamide [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.682
Molar Refractivity: 135.8±0.5 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 1.14
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 4.55
ACD/KOC (pH 5.5): 102.48
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 4.34
ACD/KOC (pH 7.4): 97.86
Polar Surface Area: 139 Å2
Polarizability: 53.8±0.5 10-24cm3
Surface Tension: 58.3±7.0 dyne/cm
Molar Volume: 358.6±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  817.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-020  (Modified Grain method)
    Subcooled liquid VP: 1.12E-016 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):  9.892
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  104.54 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 :   1.12E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.417E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -19.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.599
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1701
   Biowin2 (Non-Linear Model)     :   0.9836
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3353  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5970  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3236
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8676
 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):  1.49E-014 Pa (1.12E-016 mm Hg)
  Log Koa (Koawin est  ): 21.599
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E+008 
       Octanol/air (Koa) model:  9.75E+008 
   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 =  67.5924 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.899 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    :  4.252E+006
      Log Koc:  6.629 

 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 = 1.043 (BCF = 11.04)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.155E+018  hours   (4.814E+016 days)
    Half-Life from Model Lake :  1.26E+019  hours   (5.252E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       0.000249        3.71         1000       
   Water     18.9            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 1.55e+003 hr

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