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Search term: 113110-47-7 (Found by approved synonym)
ChemSpider 2D Image | 1-Chloro-1,2,3,4-tetrahydronaphthalene | C10H11Cl

1-Chloro-1,2,3,4-tetrahydronaphthalene

  • Molecular FormulaC10H11Cl
  • Average mass166.647 Da
  • Monoisotopic mass166.054932 Da
  • ChemSpider ID164002

More details:

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

113110-47-7 [RN]
1-Chlor-1,2,3,4-tetrahydronaphthalin [German] [ACD/IUPAC Name]
1-Chloro-1,2,3,4-tétrahydronaphtalène [French] [ACD/IUPAC Name]
1-Chloro-1,2,3,4-tetrahydronaphthalene [ACD/IUPAC Name]
58485-68-0 [RN]
L66&TJ GG [WLN]
Naphthalene, 1-chloro-1,2,3,4-tetrahydro- [ACD/Index Name]
1-Chlorotetralin
65053-91-0 [RN]
ClC1CCCC2=C1C=CC=C2
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 253.0±19.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.1±3.0 kJ/mol
    Flash Point: 92.0±7.3 °C
    Index of Refraction: 1.559
    Molar Refractivity: 48.0±0.4 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.64
    ACD/LogD (pH 5.5): 3.41
    ACD/BCF (pH 5.5): 230.15
    ACD/KOC (pH 5.5): 1707.40
    ACD/LogD (pH 7.4): 3.41
    ACD/BCF (pH 7.4): 230.15
    ACD/KOC (pH 7.4): 1707.40
    Polar Surface Area: 0 Å2
    Polarizability: 19.0±0.5 10-24cm3
    Surface Tension: 38.1±5.0 dyne/cm
    Molar Volume: 148.7±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0547  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  18.66
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.356 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.428E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -1.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.273
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6115
   Biowin2 (Non-Linear Model)     :   0.3467
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5829  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4382  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2243
   Biowin6 (MITI Non-Linear Model):   0.1379
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1110
 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):  6.95 Pa (0.0521 mm Hg)
  Log Koa (Koawin est  ): 5.273
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.32E-007 
       Octanol/air (Koa) model:  4.6E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.56E-005 
       Mackay model           :  3.45E-005 
       Octanol/air (Koa) model:  3.68E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.0278 E-12 cm3/molecule-sec
      Half-Life =     1.522 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.264 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.51E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3038
      Log Koc:  3.483 

 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 = 2.486 (BCF = 306.3)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  0.0018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.737  hours
    Half-Life from Model Lake :      127.2  hours   (5.3 days)

 Removal In Wastewater Treatment:
    Total removal:              59.44  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    30.94  percent
    Total to Air:               28.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.17            36.5         1000       
   Water     9.5             900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  3.11            8.1e+003     0          
     Persistence Time: 887 hr

    Click to predict properties on the Chemicalize site


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