InChI=1/C13H16O2/c1-3-15-13(14)12-8-7-9(2)10-5-4-6-11(10)12/h7-8H,3-6H2,1-2H3

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Search term: ZZUHUGVNICWMQB-UHFFFAOYAL
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Inherent Properties, Identifiers and References

ChemSpider ID:	104551
Empirical Formula:	C₁₃H₁₆O₂
Molecular Weight:	204.2649
Nominal Mass:	204 Da
Average Mass:	204.2649 Da
Monoisotopic Mass:	204.11503 Da

Systematic Name:

ethyl 7-methylindane-4-carboxylate

SMILES:

O=C(OCC)c1ccc(c2c1CCC2)C

InChI:

InChI=1/C13H16O2/c1-3-15-13(14)12-8-7-9(2)10-5-4-6-11(10)12/h7-8H,3-6H2,1-2H3

InChIKey:

ZZUHUGVNICWMQB-UHFFFAOYAL

Std. InChI:

InChI=1S/C13H16O2/c1-3-15-13(14)12-8-7-9(2)10-5-4-6-11(10)12/h7-8H,3-6H2,1-2H3

Std. InChIKey:

ZZUHUGVNICWMQB-UHFFFAOYSA-N

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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

1H-indene-4-carboxylic acid, 2,3-dihydro-7-methyl-, ethyl ester

Ethyl 7-methyl-4-indancarboxylate

Ethyl 7-methylindane-4-carboxylate

71042-72-3 [RN]

ACD/Labs Predicted Properties

ACD/LogP:	4.31	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	4.31	ACD/LogD (pH 7.4):	4.31
ACD/BCF (pH 5.5):	1108.22	ACD/BCF (pH 7.4):	1108.22
ACD/KOC (pH 5.5):	5259.5	ACD/KOC (pH 7.4):	5259.5
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	3	Polar Surface Area:	26.3 Å²
Index of Refraction:	1.543	Molar Refractivity:	59.65 cm³
Molar Volume:	189.1 cm³	Polarizability:	23.65 10^-24cm³
Surface Tension:	39.9 dyne/cm	Density:	1.079 g/cm³
Flash Point:	150 °C	Enthalpy of Vaporization:	57.36 kJ/mol
Boiling Point:	330.9 °C at 760 mmHg	Vapour Pressure:	0.000161 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00101  (Modified Grain method)
    Subcooled liquid VP: 0.00296 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):  8.182
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.047 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.63E-005  atm-m3/mole
   Group Method:   5.87E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.318E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -2.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.169
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9885
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6634  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5764  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4642
   Biowin6 (MITI Non-Linear Model):   0.5146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0281
 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):  0.395 Pa (0.00296 mm Hg)
  Log Koa (Koawin est  ): 7.169
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.6E-006 
       Octanol/air (Koa) model:  3.62E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000274 
       Mackay model           :  0.000608 
       Octanol/air (Koa) model:  0.00029 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.1540 E-12 cm3/molecule-sec
      Half-Life =     1.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.021 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000441 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1453
      Log Koc:  3.162 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.507E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.458  years  
  Kb Half-Life at pH 7:      14.578  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.642 (BCF = 438.3)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:        144  hours   (6 days)
    Half-Life from Model Lake :       1691  hours   (70.45 days)

 Removal In Wastewater Treatment:
    Total removal:              47.55  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.93  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.833           28           1000       
   Water     15.6            900          1000       
   Soil      75.5            1.8e+003     1000       
   Sediment  8.1             8.1e+003     0          
     Persistence Time: 1.16e+003 hr

SimBioSys LASSO

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

Category	Target	PDB Code	LASSO Score
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Serine Proteases	Thrombin	1ba8	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Serine Proteases	Trypsin	1bju	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00