ChemSpider 2D Image | (1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl (1S,2S)-2-(9H-xanthen-9-ylacetyl)cyclopropanecarboxylate | C29H34O4

(1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl (1S,2S)-2-(9H-xanthen-9-ylacetyl)cyclopropanecarboxylate

  • Molecular FormulaC29H34O4
  • Average mass446.578 Da
  • Monoisotopic mass446.245697 Da
  • ChemSpider ID8846404

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl (1S,2S)-2-(9H-xanthen-9-ylacetyl)cyclopropanecarboxylate [ACD/IUPAC Name]
(1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl-(1S,2S)-2-(9H-xanthen-9-ylacetyl)cyclopropancarboxylat [German] [ACD/IUPAC Name]
(1S,2S)-2-[2-(9H-Xanthén-9-yl)acétyl]cyclopropanecarboxylate de (1R,2S,5R)-2-isopropyl-5-méthylcyclohexyle [French] [ACD/IUPAC Name]
Cyclopropanecarboxylic acid, 2-[2-(9H-xanthen-9-yl)acetyl]-, (1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl ester, (1S,2S)- [ACD/Index Name]
(1S,2S)-((1R,2S,5R)-2-isopropyl-5-methylcyclohexyl) 2-(2-(9H-xanthen-9-yl)acetyl)cyclopropanecarboxylate
(1S,2S)-((1R,2S,5R)-2-isopropyl-5-methylcyclohexyl)2-(2-(9H-xanthen-9-yl)acetyl)cyclopropanecarboxylate
(1S,2S)-(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl 2-(2-(9H-xanthen-9-yl)acetyl)cyclopropanecarboxylate
[(1R,2S,5R)-5-Methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-[2-(9H-xanthen-9-yl)acetyl]cyclopropane-1-carboxylate
201851-10-7 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 545.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.4±3.0 kJ/mol
    Flash Point: 231.6±30.2 °C
    Index of Refraction: 1.587
    Molar Refractivity: 127.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.89
    ACD/LogD (pH 5.5): 6.49
    ACD/BCF (pH 5.5): 50438.61
    ACD/KOC (pH 5.5): 80876.10
    ACD/LogD (pH 7.4): 6.49
    ACD/BCF (pH 7.4): 50438.61
    ACD/KOC (pH 7.4): 80876.10
    Polar Surface Area: 53 Å2
    Polarizability: 50.6±0.5 10-24cm3
    Surface Tension: 48.8±5.0 dyne/cm
    Molar Volume: 379.6±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) =  7.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.6E-011  (Modified Grain method)
    Subcooled liquid VP: 7.39E-009 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):  3.55e-005
       log Kow used: 7.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.5747e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.45E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.269E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.65  (KowWin est)
  Log Kaw used:  -7.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.390
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9025
   Biowin2 (Non-Linear Model)     :   0.9577
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1970  (months      )
   Biowin4 (Primary Survey Model) :   3.4187  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2373
   Biowin6 (MITI Non-Linear Model):   0.0208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7121
 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):  9.85E-007 Pa (7.39E-009 mm Hg)
  Log Koa (Koawin est  ): 15.390
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.04 
       Octanol/air (Koa) model:  603 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.8294 E-12 cm3/molecule-sec
      Half-Life =     0.275 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.306 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.396E+006
      Log Koc:  6.531 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.994E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.335  years  
  Kb Half-Life at pH 7:      73.349  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.267 (BCF = 185.1)
       log Kow used: 7.65 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.78E+006  hours   (1.159E+005 days)
    Half-Life from Model Lake : 3.033E+007  hours   (1.264E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.0366          6.61         1000       
   Water     1.33            1.44e+003    1000       
   Soil      35              2.88e+003    1000       
   Sediment  63.7            1.3e+004     0          
     Persistence Time: 5.19e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement