InChI=1/C10H15N/c1-2-3-9-11-10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3

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Search term: VSHTWPWTCXQLQN
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Inherent Properties, Identifiers and References

ChemSpider ID:	13672
Empirical Formula:	C₁₀H₁₅N
Molecular Weight:	149.2328
Nominal Mass:	149 Da
Average Mass:	149.2328 Da
Monoisotopic Mass:	149.120449 Da

Systematic Name:

N-butylaniline

SMILES:

N(c1ccccc1)CCCC

InChI:

InChI=1/C10H15N/c1-2-3-9-11-10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3

InChIKey:

VSHTWPWTCXQLQN-UHFFFAOYAX

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Supplemental Information

User Data

experimental physchem properties

Boiling Point: 240-242

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Flash Point: 105(222F)

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Specific Gravity: 0.932

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: 1.5320

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

miscellaneous

Safety: WARNING: Irritates skin and eyes, harmful if swallowed

See Chemical Safety

Names and Synonyms

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

p-Butylaminobenzene

1126-78-9 [RN]

214-425-6 [EINECS/ELINCS]

4-(Phenylamino)butane

4-12-00-00256 (Beilstein Handbook Reference) [Beilstein]

Aniline, N-butyl-

Benzamine, N-butyl-

Benzenamine, N-butyl-

N-(n-Butyl)aniline

N-Butylaniline

More...

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: 3.19 XLogP: 3.00 ALOGPS: 3.18	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.06	ACD/LogD (pH 7.4):	3.19
ACD/BCF (pH 5.5):	115.48	ACD/BCF (pH 7.4):	155.59
ACD/KOC (pH 5.5):	956.33	ACD/KOC (pH 7.4):	1288.46
#H bond acceptors:	1	#H bond donors:	1
#Freely Rotating Bonds:	4	Polar Surface Area:	3.24 Å²
Index of Refraction:	1.54	Molar Refractivity:	49.76 cm³
Molar Volume:	158.4 cm³	Polarizability:	19.72 10^-24cm³
Surface Tension:	35 dyne/cm	Density:	0.942 g/cm³
Flash Point:	105.6 °C	Enthalpy of Vaporization:	48.05 kJ/mol
Boiling Point:	243.5 °C at 760 mmHg	Vapour Pressure:	0.032 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.10
    Log Kow (Exper. database match) =  3.58
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  227.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  13.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0385  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -14.4 deg C
    BP  (exp database):  243.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  67.01
       log Kow used: 3.58 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  351.87 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.78E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.128E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (exp database)
  Log Kaw used:  -3.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6793
   Biowin2 (Non-Linear Model)     :   0.9325
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0548  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7980  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3002
   Biowin6 (MITI Non-Linear Model):   0.2497
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0200
 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):  4.95 Pa (0.0371 mm Hg)
  Log Koa (Koawin est  ): 6.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.06E-007 
       Octanol/air (Koa) model:  2.33E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.19E-005 
       Mackay model           :  4.85E-005 
       Octanol/air (Koa) model:  0.000187 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.0711 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.289 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.52E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  407.9
      Log Koc:  2.611 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.057 (BCF = 113.9)
       log Kow used: 3.58 (expkow database)

 Volatilization from Water:
    Henry LC:  9.78E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      74.38  hours   (3.099 days)
    Half-Life from Model Lake :      913.9  hours   (38.08 days)

 Removal In Wastewater Treatment:
    Total removal:              15.41  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.75  percent
    Total to Air:                0.47  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.46            4.58         1000       
   Water     24              360          1000       
   Soil      74.3            720          1000       
   Sediment  1.25            3.24e+003    0          
     Persistence Time: 463 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 7, 5, 2, 0, 6, 0, 0, 1, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.89
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.33
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.20
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.04
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Other Enzymes	InhA, enoyl ACP reductase	1p44	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
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Other Enzymes	AChE, acetylcholinesterase	1eve	0.01
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Serine Proteases	Trypsin	1bju	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	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
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
Kinases	TK, thymidine kinase	1kim	0.00