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ChemSpider 2D Image | N3-Cyclooctyl-2,4-dioxo-N1-(1-propylhexyl)-1,3(2H,4H)-pyrimidinediacetamide | C25H42N4O4

N3-Cyclooctyl-2,4-dioxo-N1-(1-propylhexyl)-1,3(2H,4H)-pyrimidinediacetamide

  • Molecular FormulaC25H42N4O4
  • Average mass462.625 Da
  • Monoisotopic mass462.320618 Da
  • ChemSpider ID4016365

More details:

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

1,3(2H,4H)-Pyrimidinediacetamide, N3-cyclooctyl-2,4-dioxo-N1-(1-propylhexyl)- [ACD/Index Name]
2-{3-[2-(Cyclooctylamino)-2-oxoethyl]-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl}-N-(4-nonanyl)acetamid [German] [ACD/IUPAC Name]
2-{3-[2-(Cyclooctylamino)-2-oxoethyl]-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl}-N-(4-nonanyl)acetamide [ACD/IUPAC Name]
2-{3-[2-(Cyclooctylamino)-2-oxoéthyl]-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl}-N-(4-nonanyl)acétamide [French] [ACD/IUPAC Name]
851116-25-1 [RN]
N3-Cyclooctyl-2,4-dioxo-N1-(1-propylhexyl)-1,3(2H,4H)-pyrimidinediacetamide

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.542
Molar Refractivity: 129.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 5.57
ACD/LogD (pH 5.5): 4.52
ACD/BCF (pH 5.5): 1604.50
ACD/KOC (pH 5.5): 6854.56
ACD/LogD (pH 7.4): 4.52
ACD/BCF (pH 7.4): 1604.50
ACD/KOC (pH 7.4): 6854.56
Polar Surface Area: 99 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 49.0±5.0 dyne/cm
Molar Volume: 410.6±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) =  5.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  738.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  323.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.56E-018  (Modified Grain method)
    Subcooled liquid VP: 1.55E-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):  0.06591
       log Kow used: 5.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0369 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.72E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.059E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.01  (KowWin est)
  Log Kaw used:  -16.631  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.641
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0560
   Biowin2 (Non-Linear Model)     :   0.9750
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3667  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8602  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0974
   Biowin6 (MITI Non-Linear Model):   0.0163
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6822
 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):  2.07E-012 Pa (1.55E-014 mm Hg)
  Log Koa (Koawin est  ): 21.641
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.45E+006 
       Octanol/air (Koa) model:  1.07E+009 
   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 =  67.7550 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.894 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    :  2.245E+004
      Log Koc:  4.351 

 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 = 3.154 (BCF = 1425)
       log Kow used: 5.01 (estimated)

 Volatilization from Water:
    Henry LC:  5.72E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.202E+015  hours   (9.173E+013 days)
    Half-Life from Model Lake : 2.402E+016  hours   (1.001E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              78.02  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.34  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       0.000523        3.7          1000       
   Water     8.1             900          1000       
   Soil      72.9            1.8e+003     1000       
   Sediment  18.9            8.1e+003     0          
     Persistence Time: 2.25e+003 hr

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