InChI=1/C10H16/c1-2-9-7-4-5-8(6-7)10(9)3-1/h7-10H,1-6H2/t7-,8-,9-,10+/m1/s1

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Inherent Properties, Identifiers and References

ChemSpider ID:	17215557
Empirical Formula:	C₁₀H₁₆
Molecular Weight:	136.234
Nominal Mass:	136 Da
Average Mass:	136.234 Da
Monoisotopic Mass:	136.125201 Da

Systematic Name:

SMILES:

C2C[C@@H]3[C@@H]1CC[C@H](C1)[C@@H]3C2

InChI:

InChI=1/C10H16/c1-2-9-7-4-5-8(6-7)10(9)3-1/h7-10H,1-6H2/t7-,8-,9-,10+/m1/s1

InChIKey:

LPSXSORODABQKT-KYXWUPHJBT

Associated Data Sources and Commercial Suppliers

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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

(3aR,4R,7R,7aS)-octahydro-1H-4,7-methanoindene

2825-82-3 [RN]

4,7-methano-1H-indene, octahydro-, (3aR,4R,7R,7aS)-

4,7-Methano-1H-indene, octahydro-, (3aR,4S,7R,7aS)-rel-

Predicted Properties

LogP:	ACD/LogP: 4.22	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	4.22	ACD/LogD (pH 7.4):	4.22
ACD/BCF (pH 5.5):	952.17	ACD/BCF (pH 7.4):	952.17
ACD/KOC (pH 5.5):	4718.05	ACD/KOC (pH 7.4):	4718.05
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	Å²
Index of Refraction:	1.517	Molar Refractivity:	42.22 cm³
Molar Volume:	139.4 cm³	Polarizability:	16.73 10^-24cm³
Surface Tension:	34.4 dyne/cm	Density:	0.976 g/cm³
Flash Point:	40.6 °C	Enthalpy of Vaporization:	41.12 kJ/mol
Boiling Point:	192.5 °C at 760 mmHg	Vapour Pressure:	0.678 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  171.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -19.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  21.45
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.60692 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-001  atm-m3/mole
   Group Method:   2.13E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.655E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  0.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.791
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6827
   Biowin2 (Non-Linear Model)     :   0.7454
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8981  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6512  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4750
   Biowin6 (MITI Non-Linear Model):   0.3761
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2738
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.7129
     BioHC Half-Life (days)     :  51.6328

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  240 Pa (1.8 mm Hg)
  Log Koa (Koawin est  ): 2.791
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25E-008 
       Octanol/air (Koa) model:  1.52E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.51E-007 
       Mackay model           :  1E-006 
       Octanol/air (Koa) model:  1.21E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.0153 E-12 cm3/molecule-sec
      Half-Life =     0.971 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.652 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.26E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1800
      Log Koc:  3.255 

 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 = 2.068 (BCF = 117)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  0.154 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.196  hours
    Half-Life from Model Lake :      110.9  hours   (4.621 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.44  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     8.32  percent
    Total to Air:               90.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       18.9            22.7         1000       
   Water     58.8            360          1000       
   Soil      19.1            720          1000       
   Sediment  3.14            3.24e+003    0          
     Persistence Time: 104 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 16, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Metalloenzymes	ACE, angiotensin-converting enzyme;	1o86	0.03
Other Enzymes	AChE, acetylcholinesterase;	1eve	0.00
Metalloenzymes	ADA, adenosine deaminase;	1stw	0.18
Other Enzymes	ALR2, aldose reductase;	1ah3	0.00
Other Enzymes	AmpC, AmpC beta-lactamase;	1xgj	0.00
Nuclear Hormone Receptors	AR, androgen receptor;	1xq2	0.45
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	1.00
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	0.10
Other Enzymes	HIVPR, HIV protease;	1hpx	0.01
Other Enzymes	HIVRT, HIV reverse transcriptase;	1rt1	0.00
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase;	1hw8	0.03
Kinases	HSP90, human heat shock protein 90;	1uy6	0.00
Other Enzymes	InhA, enoyl ACP reductase;	1p44	0.02
Nuclear Hormone Receptors	MR, mineralocorticoid receptor;	2aa2	0.73
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;		0.00
Other Enzymes	PNP, purine nucleoside phosphorylase;	1b8o	0.01
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor ç;	1fm9	0.03
Nuclear Hormone Receptors	PR, progesterone receptor;	1sr7	0.35
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	0.01
Serine Proteases	Trypsin	1bju	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor;	1vr2	0.00