ChemSpider 2D Image | Decalin | C10H18

Decalin

  • Molecular FormulaC10H18
  • Average mass138.250 Da
  • Monoisotopic mass138.140854 Da
  • ChemSpider ID6777

More details:



Featured data source



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

Decalin [Wiki]
91-17-8 [RN]
Décahydronaphtalène [French] [ACD/IUPAC Name]
Decahydronaphthalene [ACD/IUPAC Name]
Decahydronaphthalin [German] [ACD/IUPAC Name]
L66TJ [WLN]
Naphthalene, decahydro- [ACD/Index Name]
[91-17-8]
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
202-046-9 [EINECS]
More...

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

294772_SIAL [DBID]
456446_SIAL [DBID]
AC-907/25014194 [DBID]
AI3-01256 [DBID]
AI3-21308 [DBID]
AIDS223877 [DBID]
AIDS-223877 [DBID]
BRN 0878165 [DBID]
CCRIS 2947 [DBID]
CCRIS 3410 [DBID]
More...

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

Density: 0.9±0.1 g/cm3
Boiling Point: 190.9±7.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 41.0±0.8 kJ/mol
Flash Point: 57.2±0.0 °C
Index of Refraction: 1.470
Molar Refractivity: 44.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.93
ACD/LogD (pH 5.5): 4.56
ACD/BCF (pH 5.5): 1722.16
ACD/KOC (pH 5.5): 7210.72
ACD/LogD (pH 7.4): 4.56
ACD/BCF (pH 7.4): 1722.16
ACD/KOC (pH 7.4): 7210.72
Polar Surface Area: 0 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 29.5±3.0 dyne/cm
Molar Volume: 158.4±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  179.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -28.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.942  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -30.3 deg C
    BP  (exp database):  187.3 deg C
    VP  (exp database):  1.22E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.448
       log Kow used: 4.20 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.889 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5307 mg/L
    Wat Sol (Exper. database match) =  0.89
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.49E-001  atm-m3/mole
   Group Method:   1.28E-001  atm-m3/mole
   Exper Database: 4.70E-01  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.658E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  1.284  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.916
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6817
   Biowin2 (Non-Linear Model)     :   0.7399
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8936  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6483  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4835
   Biowin6 (MITI Non-Linear Model):   0.5418
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0451
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.8360
     BioHC Half-Life (days)     :  68.5542

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  163 Pa (1.22 mm Hg)
  Log Koa (Koawin est  ): 2.916
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E-008 
       Octanol/air (Koa) model:  2.02E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.66E-007 
       Mackay model           :  1.48E-006 
       Octanol/air (Koa) model:  1.62E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.5246 E-12 cm3/molecule-sec
      Half-Life =     0.577 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.929 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.07E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1837
      Log Koc:  3.264 

 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 = 2.531 (BCF = 339.8)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  0.47 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.201  hours
    Half-Life from Model Lake :      111.7  hours   (4.654 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.55  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:    23.34  percent
    Total to Air:               76.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       11              12.6         1000       
   Water     55              360          1000       
   Soil      23.2            720          1000       
   Sediment  10.8            3.24e+003    0          
     Persistence Time: 111 hr




                    

Click to predict properties on the Chemicalize site


Feedback Form