ChemSpider 2D Image | BW 245C | C19H32N2O5

BW 245C

  • Molecular FormulaC19H32N2O5
  • Average mass368.468 Da
  • Monoisotopic mass368.231110 Da
  • ChemSpider ID106566

More details:

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

278-291-0 [EINECS]
3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxo-4-imidazolidineheptanoic acid
4-Imidazolidineheptanoic acid, 3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxo- [ACD/Index Name]
4-Imidazolidineheptanoic acid, 3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxo-, (R*,S*)-( -)-
7-[3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxo-4-imidazolidinyl]heptanoic acid [ACD/IUPAC Name]
7-[3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxo-4-imidazolidinyl]heptansäure [German] [ACD/IUPAC Name]
7-[3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid
72814-32-5 [RN]
75693-75-3 [RN]
Acide 7-[3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxo-4-imidazolidinyl]heptanoïque [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000028690 [DBID]
SMR000058929 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.521
Molar Refractivity: 96.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 5.96
ACD/KOC (pH 5.5): 73.78
ACD/LogD (pH 7.4): -0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.13
Polar Surface Area: 107 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 315.6±3.0 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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.91E-018  (Modified Grain method)
    Subcooled liquid VP: 6.4E-015 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):  5.974
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.882 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.043E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -15.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.450
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8035
   Biowin2 (Non-Linear Model)     :   0.3863
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9095  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8311  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4264
   Biowin6 (MITI Non-Linear Model):   0.1528
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6765
 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):  8.53E-013 Pa (6.4E-015 mm Hg)
  Log Koa (Koawin est  ): 18.450
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.52E+006 
       Octanol/air (Koa) model:  6.92E+005 
   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 =  45.4214 E-12 cm3/molecule-sec
      Half-Life =     0.235 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.826 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    :  102.4
      Log Koc:  2.010 

 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: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.155E+013  hours   (2.148E+012 days)
    Half-Life from Model Lake : 5.624E+014  hours   (2.343E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       0.083           5.65         1000       
   Water     17.5            360          1000       
   Soil      81.7            720          1000       
   Sediment  0.636           3.24e+003    0          
     Persistence Time: 708 hr

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