ChemSpider 2D Image | (1R,4R,5S,8S)-4-Isopropyl-1,7-dimethylbicyclo[3.2.1]oct-6-ene-6,8-dicarbaldehyde | C15H22O2

(1R,4R,5S,8S)-4-Isopropyl-1,7-dimethylbicyclo[3.2.1]oct-6-ene-6,8-dicarbaldehyde

  • Molecular FormulaC15H22O2
  • Average mass234.334 Da
  • Monoisotopic mass234.161987 Da
  • ChemSpider ID13078160
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(1R,4R,5S,8S)-4-Isopropyl-1,7-dimethylbicyclo[3.2.1]oct-6-en-6,8-dicarbaldehyd [German] [ACD/IUPAC Name]
(1R,4R,5S,8S)-4-Isopropyl-1,7-dimethylbicyclo[3.2.1]oct-6-ene-6,8-dicarbaldehyde [ACD/IUPAC Name]
(1R,4R,5S,8S)-4-Isopropyl-1,7-diméthylbicyclo[3.2.1]oct-6-ène-6,8-dicarbaldéhyde [French] [ACD/IUPAC Name]
[1R-(endo,anti)]-1,7-Dimethyl-4-(1-methylethyl)bicyclo[3.2.1]oct-6-ene-6,8-dicarboxaldehyde
723-61-5 [RN]
Bicyclo[3.2.1]oct-6-ene-6,8-dicarboxaldehyde, 1,7-dimethyl-4-(1-methylethyl)-, (1R,4R,5S,8S)- [ACD/Index Name]
(1R,4R,5S,8S)-1,7-dimethyl-4-propan-2-ylbicyclo[3.2.1]oct-6-ene-6,8-dicarbaldehyde
(1R,4R,5S,8S)-1,7-dimethyl-4-propan-2-yl-bicyclo[3.2.1]oct-6-ene-6,8-dicarbaldehyde
(1R,4R,5S,8S)-4-isopropyl-1,7-dimethyl-bicyclo[3.2.1]oct-6-ene-6,8-dicarbaldehyde
(1R,4R,5S,8S)-4-isopropyl-1,7-dimethylbicyclo[3.2.1]oct-6-ene-6,8-dicarboxaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

56S6M39J5V [DBID]
UNII:56S6M39J5V [DBID]
UNII-56S6M39J5V [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 329.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.2±3.0 kJ/mol
Flash Point: 123.5±24.9 °C
Index of Refraction: 1.583
Molar Refractivity: 70.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 201.44
ACD/KOC (pH 5.5): 1552.10
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 201.44
ACD/KOC (pH 7.4): 1552.10
Polar Surface Area: 34 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 212.2±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000167  (Modified Grain method)
    Subcooled liquid VP: 0.000707 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):  21.83
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  291.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.359E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -5.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.662
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0213
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5138  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7495  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9331
   Biowin6 (MITI Non-Linear Model):   0.8468
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1412
 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):  0.0943 Pa (0.000707 mm Hg)
  Log Koa (Koawin est  ): 8.662
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.18E-005 
       Octanol/air (Koa) model:  0.000113 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00115 
       Mackay model           :  0.00254 
       Octanol/air (Koa) model:  0.00894 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.8629 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.397 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.183000 E-17 cm3/molecule-sec
      Half-Life =     0.969 Days (at 7E11 mol/cm3)
      Half-Life =     23.249 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00184 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  288.7
      Log Koc:  2.460 

 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 = 2.114 (BCF = 130)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3767  hours   (157 days)
    Half-Life from Model Lake : 4.123E+004  hours   (1718 days)

 Removal In Wastewater Treatment:
    Total removal:              16.93  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.102           2.49         1000       
   Water     17.5            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  1.81            8.1e+003     0          
     Persistence Time: 1.09e+003 hr




                    

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