InChI=1/C12H14O4/c1-8(2)11(13)16-10-7-5-4-6-9(10)12(14)15-3/h4-8H,1-3H3

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Search term: JZKDWCKXMBAXIX-UHFFFAOYAM
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Inherent Properties, Identifiers and References

ChemSpider ID:	731139
Empirical Formula:	C₁₂H₁₄O₄
Molecular Weight:	222.2372
Nominal Mass:	222 Da
Average Mass:	222.2372 Da
Monoisotopic Mass:	222.089209 Da

Systematic Name:

methyl 2-(2-methylpropanoyloxy)benzoate

SMILES:

O=C(Oc1ccccc1C(=O)OC)C(C)C

InChI:

InChI=1/C12H14O4/c1-8(2)11(13)16-10-7-5-4-6-9(10)12(14)15-3/h4-8H,1-3H3

InChIKey:

JZKDWCKXMBAXIX-UHFFFAOYAM

Std. InChI:

InChI=1S/C12H14O4/c1-8(2)11(13)16-10-7-5-4-6-9(10)12(14)15-3/h4-8H,1-3H3

Std. InChIKey:

JZKDWCKXMBAXIX-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

methyl 2-(isobutyryloxy)benzoate

Database ID(s)

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

ACD/Labs Predicted Properties

ACD/LogP:	2.35	# 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:	4	#H bond donors:	0
#Freely Rotating Bonds:	5	Polar Surface Area:	52.6 Å²
Index of Refraction:	1.502	Molar Refractivity:	58.59 cm³
Molar Volume:	198.3 cm³	Polarizability:	23.22 10^-24cm³
Surface Tension:	37.4 dyne/cm	Density:	1.12 g/cm³
Flash Point:	133.7 °C	Enthalpy of Vaporization:	52.28 kJ/mol
Boiling Point:	283.8 °C at 760 mmHg	Vapour Pressure:	0.00309 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -12.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00806  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  340.3
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  905.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.36E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.926E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -4.522  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.852
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9901
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9885  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9850  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7219
   Biowin6 (MITI Non-Linear Model):   0.8086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3935
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.11 Pa (0.00831 mm Hg)
  Log Koa (Koawin est  ): 6.852
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.71E-006 
       Octanol/air (Koa) model:  1.75E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.78E-005 
       Mackay model           :  0.000217 
       Octanol/air (Koa) model:  0.00014 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7996 E-12 cm3/molecule-sec
      Half-Life =     5.943 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    71.321 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000157 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  105.7
      Log Koc:  2.024 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.124E-001  L/mol-sec
  Kb Half-Life at pH 8:      15.657  days   
  Kb Half-Life at pH 7:     156.568  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.097 (BCF = 12.5)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  7.36E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1187  hours   (49.48 days)
    Half-Life from Model Lake : 1.308E+004  hours   (544.9 days)

 Removal In Wastewater Treatment:
    Total removal:               2.74  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.52            143          1000       
   Water     25.7            360          1000       
   Soil      70.6            720          1000       
   Sediment  0.138           3.24e+003    0          
     Persistence Time: 511 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 4, 2, 0, 0, 0, 7, 4, 3, 0, 6, 4, 2, 0, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	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	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
Other Enzymes	AChE, acetylcholinesterase	1eve	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
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Serine Proteases	Thrombin	1ba8	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Serine Proteases	Trypsin	1bju	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00