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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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
Metalloenzymes	ACE, angiotensin-converting enzyme;	1o86	0.00
Other Enzymes	AChE, acetylcholinesterase;	1eve	0.01
Metalloenzymes	ADA, adenosine deaminase;	1stw	0.00
Other Enzymes	AmpC, AmpC beta-lactamase;	1xgj	0.00
Nuclear Hormone Receptors	AR, androgen receptor;	1xq2	0.00
Kinases	CDK2, cyclindependent kinase 2;	1ckp	0.00
Metalloenzymes	COMT, catechol O-methyltransferase;	1h1d	0.00
Other Enzymes	COX-1, cyclooxygenase-1;	1p4g	0.01
Other Enzymes	cyclooxygenase-2	1cx2	0.00
Folate Enzymes	DHFR, dihydrofolate reductase;	3dfr	0.00
Kinases	EGFr, epidermal growth factor receptor;	1m17	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Kinases	FGFr1, fibroblast growth factor receptor kinase;	1agw	0.00
Serine Proteases	FXa, factor Xa;	1f0r	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase;	1c2t	0.00
Other Enzymes	GPB, glycogen phosphorylase â;	1a8i	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor;	1m2z	0.89
Other Enzymes	HIVPR, HIV protease;	1hpx	0.01
Other Enzymes	HIVRT, HIV reverse transcriptase;	1rt1	0.20
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase;	1hw8	0.01
Kinases	HSP90, human heat shock protein 90;	1uy6	0.00
Other Enzymes	InhA, enoyl ACP reductase;	1p44	0.02
Nuclear Hormone Receptors	MR, mineralocorticoid receptor;	2aa2	0.01
Other Enzymes	NA, neuraminidase;	1a4g	0.00
Kinases	P38 MAP, P38 mitogen activated protein;	1kv2	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase;	1efy	0.01
Metalloenzymes	PDE5, phosphodiesterase 5;	1xp0	0.01
Kinases	PDGFrb, platelet derived growth factor receptor kinase;		0.00
Other Enzymes	PNP, purine nucleoside phosphorylase;	1b8o	0.00
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor ç;	1fm9	0.03
Nuclear Hormone Receptors	PR, progesterone receptor;	1sr7	0.33
Nuclear Hormone Receptors	RXRa, retinoic X receptor R;	1mvc	0.04
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase;	1a7a	0.00
Kinases	SRC, tyrosine kinase SRC;	2src	0.01
Serine Proteases	Thrombin	1ba8	0.01
Kinases	TK, thymidine kinase;	1kim	0.00
Serine Proteases	Trypsin	1bju	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor;	1vr2	0.00