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

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-methyl-2,3-dihydro-1H-indene-4-carboxylate

SMILES:

O=C(OCC)c1ccc(c2c1CCC2)C Copy

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 Copy

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 Copy

Std. InChIKey:

ZZUHUGVNICWMQB-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

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

                    
 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

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