ChemSpider 2D Image | (2S)-8-Isopropyl-2,5-dimethyl-1,2,3,4-tetrahydronaphthalene | C15H22

(2S)-8-Isopropyl-2,5-dimethyl-1,2,3,4-tetrahydronaphthalene

  • Molecular FormulaC15H22
  • Average mass202.335 Da
  • Monoisotopic mass202.172150 Da
  • ChemSpider ID4483427

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2,5-dimethyl-8-(propan-2-yl)-1,2,3,4-tetrahydronaphthalene
(2S)-8-Isopropyl-2,5-diméthyl-1,2,3,4-tétrahydronaphtalène [French] [ACD/IUPAC Name]
(2S)-8-Isopropyl-2,5-dimethyl-1,2,3,4-tetrahydronaphthalene [ACD/IUPAC Name]
(2S)-8-Isopropyl-2,5-dimethyl-1,2,3,4-tetrahydronaphthalin [German] [ACD/IUPAC Name]
Naphthalene, 1,2,3,4-tetrahydro-2,5-dimethyl-8-(1-methylethyl)-, (2S)- [ACD/Index Name]
cadina-1(10),6,8-triene

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

Density: 0.9±0.1 g/cm3
Boiling Point: 279.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 49.7±0.8 kJ/mol
Flash Point: 119.2±14.5 °C
Index of Refraction: 1.512
Molar Refractivity: 66.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.20
ACD/LogD (pH 5.5): 5.43
ACD/BCF (pH 5.5): 7886.35
ACD/KOC (pH 5.5): 21427.65
ACD/LogD (pH 7.4): 5.43
ACD/BCF (pH 7.4): 7886.35
ACD/KOC (pH 7.4): 21427.65
Polar Surface Area: 0 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 31.1±3.0 dyne/cm
Molar Volume: 222.6±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) =  6.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  275.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00432  (Modified Grain method)
    Subcooled liquid VP: 0.00705 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):  0.152
       log Kow used: 6.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24498 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-002  atm-m3/mole
   Group Method:   7.05E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.567E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.38  (KowWin est)
  Log Kaw used:  -0.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.607
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8699
   Biowin2 (Non-Linear Model)     :   0.9201
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4526  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2817  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0803
   Biowin6 (MITI Non-Linear Model):   0.0698
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3708
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.3715
     BioHC Half-Life (days)     :   2.3521

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.94 Pa (0.00705 mm Hg)
  Log Koa (Koawin est  ): 6.607
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.19E-006 
       Octanol/air (Koa) model:  9.93E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000115 
       Mackay model           :  0.000255 
       Octanol/air (Koa) model:  7.94E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.7674 E-12 cm3/molecule-sec
      Half-Life =     0.385 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.622 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000185 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.48E+004
      Log Koc:  4.395 

 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 = 4.211 (BCF = 1.627e+004)
       log Kow used: 6.38 (estimated)

 Volatilization from Water:
    Henry LC:  0.00705 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1.57  hours
    Half-Life from Model Lake :      136.4  hours   (5.683 days)

 Removal In Wastewater Treatment:
    Total removal:              93.59  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    90.75  percent
    Total to Air:                2.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.193           9.24         1000       
   Water     2.71            900          1000       
   Soil      35.7            1.8e+003     1000       
   Sediment  61.4            8.1e+003     0          
     Persistence Time: 2.42e+003 hr

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