ChemSpider 2D Image | BW 868C | C25H37N3O5

BW 868C

  • Molecular FormulaC25H37N3O5
  • Average mass459.578 Da
  • Monoisotopic mass459.273315 Da
  • ChemSpider ID108844

More details:

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

118675-50-6 [RN]
3-[(2-Cyclohexyl-2-hydroxyethyl)amino]-2,5-dioxo-1-(phenylmethyl)- 4-imidazolidineheptanoic acid
4-Imidazolidineheptanoic acid, 3-[(2-cyclohexyl-2-hydroxyethyl)amino]-2,5-dioxo-1-(phenylmethyl)- [ACD/Index Name]
7-{1-Benzyl-3-[(2-cyclohexyl-2-hydroxyethyl)amino]-2,5-dioxo-4-imidazolidinyl}heptanoic acid [ACD/IUPAC Name]
7-{1-Benzyl-3-[(2-cyclohexyl-2-hydroxyethyl)amino]-2,5-dioxo-4-imidazolidinyl}heptansäure [German] [ACD/IUPAC Name]
7-{1-Benzyl-3-[(2-cyclohexyl-2-hydroxyethyl)amino]-2,5-dioxoimidazolidin-4-yl}heptanoic acid
Acide 7-{1-benzyl-3-[(2-cyclohexyl-2-hydroxyéthyl)amino]-2,5-dioxo-4-imidazolidinyl}heptanoïque [French] [ACD/IUPAC Name]
BW 868C
BW A868C
BWA868C
More...

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 638.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 99.1±3.0 kJ/mol
    Flash Point: 339.7±34.3 °C
    Index of Refraction: 1.593
    Molar Refractivity: 125.4±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 0
    ACD/LogP: 3.31
    ACD/LogD (pH 5.5): 2.83
    ACD/BCF (pH 5.5): 53.37
    ACD/KOC (pH 5.5): 354.31
    ACD/LogD (pH 7.4): 1.03
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.67
    Polar Surface Area: 110 Å2
    Polarizability: 49.7±0.5 10-24cm3
    Surface Tension: 60.2±5.0 dyne/cm
    Molar Volume: 369.9±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  684.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-019  (Modified Grain method)
    Subcooled liquid VP: 2.96E-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):  1.828
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4774 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines-acid
       Imides-acid
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.634E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -18.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.642
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8883
   Biowin2 (Non-Linear Model)     :   0.5106
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7301  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7046  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2817
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3842
 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):  3.95E-014 Pa (2.96E-016 mm Hg)
  Log Koa (Koawin est  ): 21.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.6E+007 
       Octanol/air (Koa) model:  1.08E+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 = 121.6566 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.055 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    :  5469
      Log Koc:  3.738 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.029E+017  hours   (4.287E+015 days)
    Half-Life from Model Lake : 1.122E+018  hours   (4.676E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       0.000612        2.11         1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.593           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

    Click to predict properties on the Chemicalize site


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