InChI=1/C14H19NO4/c1-2-3-4-5-6-7-14(16)19-13-10-8-12(9-11-13)15(17)18/h8-11H,2-7H2,1H3

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Inherent Properties, Identifiers and References

ChemSpider ID:	87927
Empirical Formula:	C₁₄H₁₉NO₄
Molecular Weight:	265.305
Nominal Mass:	265 Da
Average Mass:	265.305 Da
Monoisotopic Mass:	265.131408 Da

Systematic Name:

(4-nitrophenyl) octanoate

SMILES:

O=C(Oc1ccc(cc1)[N+]([O-])=O)CCCCCCC

InChI:

InChI=1/C14H19NO4/c1-2-3-4-5-6-7-14(16)19-13-10-8-12(9-11-13)15(17)18/h8-11H,2-7H2,1H3

InChIKey:

GGIDEJQGAZSTES-UHFFFAOYAV

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Supplemental Information

User Data

experimental physchem properties

Specific Gravity: 1.082

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Refraction Index: 1.5100

The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index

Names and Synonyms

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

Octanoic acid, 4-nitrophenyl ester

para-Nitrophenyl octanoate

p-Nitrophenyl caprylate

1956-10-1 [RN]

4-Nitrophenyl caprylate

4-Nitrophenyl octanoate

Caprylic acid 4-nitrophenyl ester

Octanoic acid 4-nitrophenyl ester

Database ID(s)

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

Predicted Properties

LogP:	ACD/LogP: 4.68 XLogP: 4.80	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	4.68	ACD/LogD (pH 7.4):	4.68
ACD/BCF (pH 5.5):	2115.22	ACD/BCF (pH 7.4):	2115.22
ACD/KOC (pH 5.5):	8353.85	ACD/KOC (pH 7.4):	8353.85
#H bond acceptors:	5	#H bond donors:	0
#Freely Rotating Bonds:	9	Polar Surface Area:	72.12 Å²
Index of Refraction:	1.516	Molar Refractivity:	71.93 cm³
Molar Volume:	237.9 cm³	Polarizability:	28.51 10^-24cm³
Surface Tension:	41.2 dyne/cm	Density:	1.115 g/cm³
Flash Point:	149.1 °C	Enthalpy of Vaporization:	62.66 kJ/mol
Boiling Point:	378.7 °C at 760 mmHg	Vapour Pressure:	6.16E-06 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.63E-006  (Modified Grain method)
    Subcooled liquid VP: 7.16E-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):  1.513
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2316 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.760E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -4.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.592
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5988
   Biowin2 (Non-Linear Model)     :   0.9344
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8818  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8546  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4088
   Biowin6 (MITI Non-Linear Model):   0.1178
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1708
 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):  0.00955 Pa (7.16E-005 mm Hg)
  Log Koa (Koawin est  ): 8.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000314 
       Octanol/air (Koa) model:  9.59E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0112 
       Mackay model           :  0.0245 
       Octanol/air (Koa) model:  0.00762 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.5758 E-12 cm3/molecule-sec
      Half-Life =     1.412 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.942 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0179 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3448
      Log Koc:  3.538 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.393E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.255  days   
  Kb Half-Life at pH 7:      12.548  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.653 (BCF = 449.4)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      682.8  hours   (28.45 days)
    Half-Life from Model Lake :       7586  hours   (316.1 days)

 Removal In Wastewater Treatment:
    Total removal:              48.00  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.50  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       1.93            33.9         1000       
   Water     21.7            360          1000       
   Soil      70.4            720          1000       
   Sediment  5.97            3.24e+003    0          
     Persistence Time: 522 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 2, 5, 0, 0, 0, 15, 4, 0, 0, 6, 5, 1, 0, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Serine Proteases	Thrombin	1ba8	0.13
Serine Proteases	Trypsin	1bju	0.04
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.03
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
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	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
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	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
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Kinases	TK, thymidine kinase	1kim	0.00