ChemSpider 2D Image | (5S,8S,11S)-1-Cyclohexyl-11-[(1S)-1-hydroxyethyl]-5-isopropyl-8-methyl-2-oxa-4,7,10-triazatridecane-3,6,9,13,13-pentol | C21H45N3O7

(5S,8S,11S)-1-Cyclohexyl-11-[(1S)-1-hydroxyethyl]-5-isopropyl-8-methyl-2-oxa-4,7,10-triazatridecane-3,6,9,13,13-pentol

  • Molecular FormulaC21H45N3O7
  • Average mass451.598 Da
  • Monoisotopic mass451.325745 Da
  • ChemSpider ID5257046

  • defined stereocentres - 4 of 7 defined stereocentres

More details:

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

(5S,8S,11S)-1-Cyclohexyl-11-[(1S)-1-hydroxyethyl]-5-isopropyl-8-methyl-2-oxa-4,7,10-triazatridecan-3,6,9,13,13-pentol [German] [ACD/IUPAC Name]
(5S,8S,11S)-1-Cyclohexyl-11-[(1S)-1-hydroxyethyl]-5-isopropyl-8-methyl-2-oxa-4,7,10-triazatridecan-3,6,9,13,13-pentol (non-preferred name) [German] [ACD/IUPAC Name]
(5S,8S,11S)-1-Cyclohexyl-11-[(1S)-1-hydroxyethyl]-5-isopropyl-8-methyl-2-oxa-4,7,10-triazatridecane-3,6,9,13,13-pentol [ACD/IUPAC Name]
(5S,8S,11S)-1-Cyclohexyl-11-[(1S)-1-hydroxyéthyl]-5-isopropyl-8-méthyl-2-oxa-4,7,10-triazatridécane-3,6,9,13,13-pentol [French] [ACD/IUPAC Name]
(5S,8S,11S)-1-Cyclohexyl-11-[(1S)-1-hydroxyethyl]-5-isopropyl-8-methyl-2-oxa-4,7,10-triazatridecane-3,6,9,13,13-pentol (non-preferred name) [ACD/IUPAC Name]
(5S,8S,11S)-1-Cyclohexyl-11-[(1S)-1-hydroxyéthyl]-5-isopropyl-8-méthyl-2-oxa-4,7,10-triazatridécane-3,6,9,13,13-pentol (non-preferred name) [French] [ACD/IUPAC Name]
F2G

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

Density: 1.2±0.1 g/cm3
Boiling Point: 663.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 111.7±6.0 kJ/mol
Flash Point: 354.9±31.5 °C
Index of Refraction: 1.537
Molar Refractivity: 118.6±0.3 cm3
#H bond acceptors: 10
#H bond donors: 9
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 3.08
ACD/LogD (pH 5.5): -1.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.56
ACD/BCF (pH 7.4): 1.11
ACD/KOC (pH 7.4): 24.65
Polar Surface Area: 167 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 52.4±3.0 dyne/cm
Molar Volume: 379.8±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) =  -3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-017  (Modified Grain method)
    Subcooled liquid VP: 6.57E-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):  1e+006
       log Kow used: -3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.022E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.42  (KowWin est)
  Log Kaw used:  -17.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.781
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5991
   Biowin2 (Non-Linear Model)     :   0.9609
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2256  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0930  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1923
   Biowin6 (MITI Non-Linear Model):   0.0127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4123
 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):  8.76E-013 Pa (6.57E-015 mm Hg)
  Log Koa (Koawin est  ): 13.781
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.42E+006 
       Octanol/air (Koa) model:  14.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 873.5582 E-12 cm3/molecule-sec
      Half-Life =     0.012 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.816 Min
   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    :  1942
      Log Koc:  3.288 

 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: -3.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.079E+015  hours   (3.366E+014 days)
    Half-Life from Model Lake : 8.814E+016  hours   (3.672E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.000861        0.294        1000       
   Water     39.2            360          1000       
   Soil      60.7            720          1000       
   Sediment  0.0717          3.24e+003    0          
     Persistence Time: 571 hr

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