InChI=1/C12H20O2/c1-12(2)10-4-3-9(11(12)7-10)8-14-6-5-13/h3,10-11,13H,4-8H2,1-2H3

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Inherent Properties, Identifiers and References

ChemSpider ID:	26356
Empirical Formula:	C₁₂H₂₀O₂
Molecular Weight:	196.286
Nominal Mass:	196 Da
Average Mass:	196.286 Da
Monoisotopic Mass:	196.14633 Da

Systematic Name:

2-[(7,7-dimethyl-4-bicyclo[3.1.1]hept-3-enyl)methoxy]ethanol

SMILES:

OCCOCC/1=C/CC2CC\1C2(C)C

InChI:

InChI=1/C12H20O2/c1-12(2)10-4-3-9(11(12)7-10)8-14-6-5-13/h3,10-11,13H,4-8H2,1-2H3

InChIKey:

PGPOWYAOSYMYPB-UHFFFAOYAJ

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Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

2-(2-PINEN-10-YLOXY)ETHANOL

17140-74-8 [RN]

Ethanol, 2-((6,6-dimethylbicyclo(3.1.1)hept-2-en-2-yl)methoxy)- (9CI)

Predicted Properties

LogP:	ACD/LogP: 2.63 XLogP: 2.10	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.63	ACD/LogD (pH 7.4):	2.63
ACD/BCF (pH 5.5):	58.87	ACD/BCF (pH 7.4):	58.87
ACD/KOC (pH 5.5):	643.42	ACD/KOC (pH 7.4):	643.42
#H bond acceptors:	2	#H bond donors:	1
#Freely Rotating Bonds:	5	Polar Surface Area:	18.46 Å²
Index of Refraction:	1.497	Molar Refractivity:	56.49 cm³
Molar Volume:	192.8 cm³	Polarizability:	22.39 10^-24cm³
Surface Tension:	33.8 dyne/cm	Density:	1.017 g/cm³
Flash Point:	109.8 °C	Enthalpy of Vaporization:	60.42 kJ/mol
Boiling Point:	281.8 °C at 760 mmHg	Vapour Pressure:	0.000413 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000146  (Modified Grain method)
    Subcooled liquid VP: 0.000372 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):  1023
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1377.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.686E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -5.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.885
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2815
   Biowin2 (Non-Linear Model)     :   0.0216
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7046  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5308  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5780
   Biowin6 (MITI Non-Linear Model):   0.4317
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0615
 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):  0.0496 Pa (0.000372 mm Hg)
  Log Koa (Koawin est  ): 7.885
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.05E-005 
       Octanol/air (Koa) model:  1.88E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00218 
       Mackay model           :  0.00482 
       Octanol/air (Koa) model:  0.0015 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.4777 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.194 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0035 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.02
      Log Koc:  1.381 

 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 = 1.248 (BCF = 17.69)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7597  hours   (316.5 days)
    Half-Life from Model Lake : 8.299E+004  hours   (3458 days)

 Removal In Wastewater Treatment:
    Total removal:               3.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0255          0.505        1000       
   Water     22.8            900          1000       
   Soil      76.9            1.8e+003     1000       
   Sediment  0.198           8.1e+003     0          
     Persistence Time: 950 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 1, 2, 12, 0, 6, 1, 0, 0, 0, 0, 2, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Metalloenzymes	ACE, angiotensin-converting enzyme;	1o86	0.02
Other Enzymes	AChE, acetylcholinesterase;	1eve	0.00
Metalloenzymes	ADA, adenosine deaminase;	1stw	0.00
Other Enzymes	ALR2, aldose reductase;	1ah3	0.00
Other Enzymes	AmpC, AmpC beta-lactamase;	1xgj	0.00
Nuclear Hormone Receptors	AR, androgen receptor;	1xq2	0.00
Kinases	CDK2, cyclindependent kinase 2;	1ckp	0.00
Metalloenzymes	COMT, catechol O-methyltransferase;	1h1d	0.00
Other Enzymes	COX-1, cyclooxygenase-1;	1p4g	0.00
Other Enzymes	cyclooxygenase-2	1cx2	0.00
Folate Enzymes	DHFR, dihydrofolate reductase;	3dfr	0.00
Kinases	EGFr, epidermal growth factor receptor;	1m17	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Kinases	FGFr1, fibroblast growth factor receptor kinase;	1agw	0.00
Serine Proteases	FXa, factor Xa;	1f0r	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase;	1c2t	0.00
Other Enzymes	GPB, glycogen phosphorylase â;	1a8i	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor;	1m2z	0.00
Other Enzymes	HIVPR, HIV protease;	1hpx	0.01
Other Enzymes	HIVRT, HIV reverse transcriptase;	1rt1	0.00
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase;	1hw8	0.01
Kinases	HSP90, human heat shock protein 90;	1uy6	0.01
Other Enzymes	InhA, enoyl ACP reductase;	1p44	0.00
Nuclear Hormone Receptors	MR, mineralocorticoid receptor;	2aa2	0.01
Other Enzymes	NA, neuraminidase;	1a4g	0.00
Kinases	P38 MAP, P38 mitogen activated protein;	1kv2	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase;	1efy	0.01
Metalloenzymes	PDE5, phosphodiesterase 5;	1xp0	0.01
Kinases	PDGFrb, platelet derived growth factor receptor kinase;		0.01
Other Enzymes	PNP, purine nucleoside phosphorylase;	1b8o	0.00
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor ç;	1fm9	0.03
Nuclear Hormone Receptors	RXRa, retinoic X receptor R;	1mvc	0.03
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase;	1a7a	0.00
Kinases	SRC, tyrosine kinase SRC;	2src	0.01
Serine Proteases	Thrombin	1ba8	0.01
Kinases	TK, thymidine kinase;	1kim	0.00
Serine Proteases	Trypsin	1bju	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor;	1vr2	0.00