InChI=1/C20H33NO3/c1-7-21(8-2)13-16(5)17(6)24-20(22)18-9-11-19(12-10-18)23-14-15(3)4/h9-12,15-17H,7-8,13-14H2,1-6H3

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Search term: GRALFSQRIBJAHX-UHFFFAOYAZ
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Inherent Properties, Identifiers and References

ChemSpider ID:	8936
Empirical Formula:	C₂₀H₃₃NO₃
Molecular Weight:	335.4809
Nominal Mass:	335 Da
Average Mass:	335.4809 Da
Monoisotopic Mass:	335.246044 Da

Systematic Name:

(3-diethylamino-1,2-dimethyl-propyl) 4-isobutoxybenzoate

SMILES:

O=C(OC(C)C(C)CN(CC)CC)c1ccc(OCC(C)C)cc1

InChI:

InChI=1/C20H33NO3/c1-7-21(8-2)13-16(5)17(6)24-20(22)18-9-11-19(12-10-18)23-14-15(3)4/h9-12,15-17H,7-8,13-14H2,1-6H3

InChIKey:

GRALFSQRIBJAHX-UHFFFAOYAZ

Std. InChI:

InChI=1S/C20H33NO3/c1-7-21(8-2)13-16(5)17(6)24-20(22)18-9-11-19(12-10-18)23-14-15(3)4/h9-12,15-17H,7-8,13-14H2,1-6H3

Std. InChIKey:

GRALFSQRIBJAHX-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

4-(Diethylamino)-3-methylbutan-2-yl 4-isobutoxybenzoate

benzoic acid, 4-(2-methylpropoxy)-, 3-(diethylamino)-1,2-dimethylpropyl ester

p-Isobutoxybenzoic Acid a,b-Dimethyl-g-diethylaminopropyl Ester

1,2-Dimethyl-3-diethylaminopropyl p-isobutoxybenzoate

1510-29-8 [RN]

299-61-6 [RN]

3-Diethylamino-1,2-dimethylpropyl p-isobutoxybenzoate

4-(2-Methylpropoxy)benzoic acid 3-(diethylamino)-1,2-dimethylpropyl ester

4-10-00-00419 (Beilstein Handbook Reference) [Beilstein]

Benzoic acid, p-isobutoxy-, 3-(diethylamino)-1,2-dimethylpropyl ester

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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:	5.81	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	2.72	ACD/LogD (pH 7.4):	3.27
ACD/BCF (pH 5.5):	12.56	ACD/BCF (pH 7.4):	44.64
ACD/KOC (pH 5.5):	28.27	ACD/KOC (pH 7.4):	100.47
#H bond acceptors:	4	#H bond donors:	0
#Freely Rotating Bonds:	11	Polar Surface Area:	38.77 Å²
Index of Refraction:	1.493	Molar Refractivity:	99.26 cm³
Molar Volume:	341.2 cm³	Polarizability:	39.35 10^-24cm³
Surface Tension:	34 dyne/cm	Density:	0.982 g/cm³
Flash Point:	209.9 °C	Enthalpy of Vaporization:	67.78 kJ/mol
Boiling Point:	423.5 °C at 760 mmHg	Vapour Pressure:	2.23E-07 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.34E-006  (Modified Grain method)
    Subcooled liquid VP: 2.91E-005 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):  2.232
       log Kow used: 5.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5739 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-008  atm-m3/mole
   Group Method:   1.90E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.606E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.31  (KowWin est)
  Log Kaw used:  -6.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.585
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6887
   Biowin2 (Non-Linear Model)     :   0.9129
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2851  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3818  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2492
   Biowin6 (MITI Non-Linear Model):   0.0985
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1416
 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):  0.00388 Pa (2.91E-005 mm Hg)
  Log Koa (Koawin est  ): 11.585
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000773 
       Octanol/air (Koa) model:  0.0944 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0272 
       Mackay model           :  0.0583 
       Octanol/air (Koa) model:  0.883 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.2137 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.949 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0427 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.201E+004
      Log Koc:  4.343 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.617E-004  L/mol-sec
  Kb Half-Life at pH 8:      83.925  years  
  Kb Half-Life at pH 7:     839.251  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.392 (BCF = 2467)
       log Kow used: 5.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       5646  hours   (235.3 days)
    Half-Life from Model Lake : 6.175E+004  hours   (2573 days)

 Removal In Wastewater Treatment:
    Total removal:              85.36  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.63  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0502          1.9          1000       
   Water     8.8             900          1000       
   Soil      52.5            1.8e+003     1000       
   Sediment  38.7            8.1e+003     0          
     Persistence Time: 1.7e+003 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 5, 1, 0, 0, 0, 20, 4, 9, 0, 6, 2, 1, 0, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.02
Kinases	TK, thymidine kinase	1kim	0.02
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Serine Proteases	Thrombin	1ba8	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
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
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
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00