ChemSpider 2D Image | N-(6-Amino-1-isobutyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-2-[(5-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-isobutylacetamide | C23H32N6O4S

N-(6-Amino-1-isobutyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-2-[(5-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-isobutylacetamide

  • Molecular FormulaC23H32N6O4S
  • Average mass488.603 Da
  • Monoisotopic mass488.220581 Da
  • ChemSpider ID11006655

More details:

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

Acetamide, N-[6-amino-1,2,3,4-tetrahydro-1-(2-methylpropyl)-2,4-dioxo-5-pyrimidinyl]-2-[(6-ethoxy-1H-benzimidazol-2-yl)thio]-N-(2-methylpropyl)- [ACD/Index Name]
N-(6-Amino-1-isobutyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-2-[(5-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-isobutylacetamid [German] [ACD/IUPAC Name]
N-(6-Amino-1-isobutyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-2-[(5-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-isobutylacetamide [ACD/IUPAC Name]
N-(6-Amino-1-isobutyl-2,4-dioxo-1,2,3,4-tétrahydro-5-pyrimidinyl)-2-[(5-éthoxy-1H-benzimidazol-2-yl)sulfanyl]-N-isobutylacétamide [French] [ACD/IUPAC Name]

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: 1.643
Molar Refractivity: 132.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 1.35
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 6.99
ACD/KOC (pH 5.5): 133.78
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 7.64
ACD/KOC (pH 7.4): 146.15
Polar Surface Area: 159 Å2
Polarizability: 52.6±0.5 10-24cm3
Surface Tension: 67.4±5.0 dyne/cm
Molar Volume: 366.6±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  852.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-021  (Modified Grain method)
    Subcooled liquid VP: 1.18E-017 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):  2.644
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.695 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.568E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -20.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.926
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0108
   Biowin2 (Non-Linear Model)     :   0.8928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0315  (months      )
   Biowin4 (Primary Survey Model) :   3.4686  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2633
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2884
 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):  1.57E-015 Pa (1.18E-017 mm Hg)
  Log Koa (Koawin est  ): 23.926
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91E+009 
       Octanol/air (Koa) model:  2.07E+011 
   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 = 272.8152 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.228 Min
   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    :  2.175E+004
      Log Koc:  4.337 

 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 = 1.559 (BCF = 36.24)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.24E+019  hours   (2.183E+018 days)
    Half-Life from Model Lake : 5.716E+020  hours   (2.382E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       3.06e-005       0.935        1000       
   Water     11.1            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  0.235           1.3e+004     0          
     Persistence Time: 2.65e+003 hr

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