ChemSpider 2D Image | 1-[(1E)-1-Propenyl]adamantane | C13H20

1-[(1E)-1-Propenyl]adamantane

  • Molecular FormulaC13H20
  • Average mass176.298 Da
  • Monoisotopic mass176.156494 Da
  • ChemSpider ID4519808

  • Double-bond stereo - Double-bond stereo

More details:

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

1-[(1E)-1-Propen-1-yl]adamantan [German] [ACD/IUPAC Name]
1-[(1E)-1-Propen-1-yl]adamantane [ACD/IUPAC Name]
1-[(1E)-1-Propén-1-yl]adamantane [French] [ACD/IUPAC Name]
1-[(1E)-1-Propenyl]adamantane
Tricyclo[3.3.1.13,7]decane, 1-[(1E)-1-propen-1-yl]- [ACD/Index Name]
(E)-1-(Prop-1-en-1-yl)adamantane
1-(propen-1-yl)adamantane
1-[(1E)-prop-1-en-1-yl]adamantane
1-[(E)-prop-1-enyl]adamantane
150587-69-2 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 230.7±7.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 44.8±0.8 kJ/mol
Flash Point: 78.6±13.0 °C
Index of Refraction: 1.596
Molar Refractivity: 57.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.24
ACD/LogD (pH 5.5): 4.60
ACD/BCF (pH 5.5): 1846.83
ACD/KOC (pH 5.5): 7580.64
ACD/LogD (pH 7.4): 4.60
ACD/BCF (pH 7.4): 1846.83
ACD/KOC (pH 7.4): 7580.64
Polar Surface Area: 0 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 170.1±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) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  226.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.142  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.6563
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27838 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.019E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  0.832  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.328
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4797
   Biowin2 (Non-Linear Model)     :   0.2283
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5974  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4399  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4237
   Biowin6 (MITI Non-Linear Model):   0.2577
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3265
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.2501
     BioHC Half-Life (days)     : 177.8554

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  17.9 Pa (0.134 mm Hg)
  Log Koa (Koawin est  ): 4.328
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68E-007 
       Octanol/air (Koa) model:  5.22E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.06E-006 
       Mackay model           :  1.34E-005 
       Octanol/air (Koa) model:  4.18E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.8445 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  83.4445 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.692 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.538 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 9.75E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9353
      Log Koc:  3.971 

 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 = 3.271 (BCF = 1868)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  0.166 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.36  hours
    Half-Life from Model Lake :      126.2  hours   (5.257 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.94  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    52.81  percent
    Total to Air:               45.94  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.424           3.16         1000       
   Water     10.7            900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  34.4            8.1e+003     0          
     Persistence Time: 711 hr

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