InChI=1/C11H19ClO/c1-10(2)8-3-4-11(10,5-6-13)9(12)7-8/h8-9,13H,3-7H2,1-2H3

Inherent Properties, Identifiers and References

ChemSpider ID:	221663
Empirical Formula:	C₁₁H₁₉ClO
Molecular Weight:	202.721
Nominal Mass:	202 Da
Average Mass:	202.721 Da
Monoisotopic Mass:	202.112443 Da

Systematic Name:

2-(2-chloro-7,7-dimethylbicyclo[2.2.1]hept-1-yl)ethanol

SMILES:

ClC2CC1CCC2(CCO)C1(C)C Copy

InChI:

InChI=1/C11H19ClO/c1-10(2)8-3-4-11(10,5-6-13)9(12)7-8/h8-9,13H,3-7H2,1-2H3 Copy

InChIKey:

YIUFHOJSWNTJGT-UHFFFAOYAK

Std. InChI:

InChI=1S/C11H19ClO/c1-10(2)8-3-4-11(10,5-6-13)9(12)7-8/h8-9,13H,3-7H2,1-2H3 Copy

Std. InChIKey:

YIUFHOJSWNTJGT-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

ACD/Labs
EPI Summary
NMRShiftDB

ACD/LogP:	3.00	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	1	#H bond donors:	1
#Freely Rotating Bonds:	3	Polar Surface Area:	9.23 Å²
Index of Refraction:	1.512	Molar Refractivity:	55.22 cm³
Molar Volume:	184 cm³	Polarizability:	21.89 10^-24cm³
Surface Tension:	37.6 dyne/cm	Density:	1.1 g/cm³
Flash Point:	120.6 °C	Enthalpy of Vaporization:	59.7 kJ/mol
Boiling Point:	275.8 °C at 760 mmHg	Vapour Pressure:	0.000626 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  271.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000347  (Modified Grain method)
    Subcooled liquid VP: 0.000809 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):  116.3
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88.989 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.14E-006  atm-m3/mole
   Group Method:   6.14E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.959E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -3.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3305
   Biowin2 (Non-Linear Model)     :   0.0171
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3137  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2772  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5902
   Biowin6 (MITI Non-Linear Model):   0.3068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1026
 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):  0.108 Pa (0.000809 mm Hg)
  Log Koa (Koawin est  ): 7.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.78E-005 
       Octanol/air (Koa) model:  7.62E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.001 
       Mackay model           :  0.00222 
       Octanol/air (Koa) model:  0.000609 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.1744 E-12 cm3/molecule-sec
      Half-Life =     1.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.615 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00161 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  207.8
      Log Koc:  2.318 

 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 = 2.069 (BCF = 117.3)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.358E+004  hours   (565.8 days)
    Half-Life from Model Lake : 1.482E+005  hours   (6177 days)

 Removal In Wastewater Treatment:
    Total removal:              15.52  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.283           25.2         1000       
   Water     13.7            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  1.26            8.1e+003     0          
     Persistence Time: 1.48e+003 hr

SimBioSys LASSO