ChemSpider 2D Image | N-Butyl-3-[2-(isopropylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide | C23H35N5O3

N-Butyl-3-[2-(isopropylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide

  • Molecular FormulaC23H35N5O3
  • Average mass429.556 Da
  • Monoisotopic mass429.273987 Da
  • ChemSpider ID3529837

More details:

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

1,3,8-Triazaspiro[4.5]decane-3-acetamide, 8-[(butylamino)carbonyl]-N-(1-methylethyl)-4-oxo-1-phenyl- [ACD/Index Name]
N-Butyl-3-[2-(isopropylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-carboxamid [German] [ACD/IUPAC Name]
N-Butyl-3-[2-(isopropylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide [ACD/IUPAC Name]
N-Butyl-3-[2-(isopropylamino)-2-oxoéthyl]-4-oxo-1-phényl-1,3,8-triazaspiro[4.5]décane-8-carboxamide [French] [ACD/IUPAC Name]

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

ZINC04187572 [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: 732.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.9±3.0 kJ/mol
Flash Point: 396.9±32.9 °C
Index of Refraction: 1.593
Molar Refractivity: 120.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.17
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 22.87
ACD/KOC (pH 5.5): 327.07
ACD/LogD (pH 7.4): 2.09
ACD/BCF (pH 7.4): 22.87
ACD/KOC (pH 7.4): 327.07
Polar Surface Area: 85 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 55.3±5.0 dyne/cm
Molar Volume: 356.1±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.85E-015  (Modified Grain method)
    Subcooled liquid VP: 2.25E-012 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):  26.08
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15089 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.177E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -17.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.308
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8107
   Biowin2 (Non-Linear Model)     :   0.8795
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9949  (months      )
   Biowin4 (Primary Survey Model) :   3.4714  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0418
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1861
 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):  3E-010 Pa (2.25E-012 mm Hg)
  Log Koa (Koawin est  ): 19.308
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E+004 
       Octanol/air (Koa) model:  4.99E+006 
   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 = 228.8284 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.561 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    :  1.638E+004
      Log Koc:  4.214 

 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 = 1.000 (BCF = 10)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.223E+015  hours   (2.593E+014 days)
    Half-Life from Model Lake : 6.789E+016  hours   (2.829E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       1.04e-006       1.12         1000       
   Water     19              1.44e+003    1000       
   Soil      80.9            2.88e+003    1000       
   Sediment  0.0995          1.3e+004     0          
     Persistence Time: 2.1e+003 hr

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