InChI=1/C10H15N/c1-2-9-3-5-10(6-4-9)7-8-11/h3-6H,2,7-8,11H2,1H3

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Search term: XLJAVPNHXCHBPU-UHFFFAOYAQ
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Inherent Properties, Identifiers and References

ChemSpider ID:	127068
Empirical Formula:	C₁₀H₁₅N
Molecular Weight:	149.2328
Nominal Mass:	149 Da
Average Mass:	149.2328 Da
Monoisotopic Mass:	149.120449 Da

Systematic Name:

2-(4-ethylphenyl)ethanamine

SMILES:

NCCc1ccc(cc1)CC

InChI:

InChI=1/C10H15N/c1-2-9-3-5-10(6-4-9)7-8-11/h3-6H,2,7-8,11H2,1H3

InChIKey:

XLJAVPNHXCHBPU-UHFFFAOYAQ

Std. InChI:

InChI=1S/C10H15N/c1-2-9-3-5-10(6-4-9)7-8-11/h3-6H,2,7-8,11H2,1H3

Std. InChIKey:

XLJAVPNHXCHBPU-UHFFFAOYSA-N

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Supplemental Information

User Data

experimental physchem properties

Specific Gravity: 0.93

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

predicted physchem properties

Boiling Point: 70°/1mm

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

Names and Synonyms

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

2-(4-ethylphenyl)ethanamine

benzeneethanamine, 4-ethyl-

2-(4-Ethylphenyl)Ethan-1-Amine

3166-88-9 [RN]

4-Ethylphenethylamine

4-Ethylphenethylamine, 98%

62885-82-9 [RN]

64353-29-3 [RN]

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:	2.45	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-0.63	ACD/LogD (pH 7.4):	-0.04
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	1	ACD/KOC (pH 7.4):	1.66
#H bond acceptors:	1	#H bond donors:	2
#Freely Rotating Bonds:	4	Polar Surface Area:	3.24 Å²
Index of Refraction:	1.528	Molar Refractivity:	48.88 cm³
Molar Volume:	158.7 cm³	Polarizability:	19.38 10^-24cm³
Surface Tension:	36.2 dyne/cm	Density:	0.94 g/cm³
Flash Point:	102.1 °C	Enthalpy of Vaporization:	47.39 kJ/mol
Boiling Point:	237.1 °C at 760 mmHg	Vapour Pressure:	0.0457 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0305  (Modified Grain method)
    Subcooled liquid VP: 0.0412 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):  7280
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1079 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-006  atm-m3/mole
   Group Method:   3.01E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.227E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -4.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.693
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9397
   Biowin2 (Non-Linear Model)     :   0.9591
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7441  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5386  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2728
   Biowin6 (MITI Non-Linear Model):   0.1999
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3345
 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):  5.49 Pa (0.0412 mm Hg)
  Log Koa (Koawin est  ): 6.693
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.46E-007 
       Octanol/air (Koa) model:  1.21E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.97E-005 
       Mackay model           :  4.37E-005 
       Octanol/air (Koa) model:  9.68E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.8370 E-12 cm3/molecule-sec
      Half-Life =     0.268 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.222 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.17E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2245
      Log Koc:  3.351 

 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 = 1.130 (BCF = 13.48)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2377  hours   (99.06 days)
    Half-Life from Model Lake : 2.604E+004  hours   (1085 days)

 Removal In Wastewater Treatment:
    Total removal:               2.81  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.288           6.44         1000       
   Water     24              900          1000       
   Soil      75.5            1.8e+003     1000       
   Sediment  0.16            8.1e+003     0          
     Persistence Time: 949 hr

SimBioSys LASSO

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

Category	Target	PDB Code	LASSO Score
Serine Proteases	Trypsin	1bju	0.58
Serine Proteases	Thrombin	1ba8	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.02
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.02
Serine Proteases	FXa, factor Xa	1f0r	0.02
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	NA, neuraminidase	1a4g	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	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
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	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	AChE, acetylcholinesterase	1eve	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00