InChI=1/C10H15N/c1-8-6-5-7-9(2)10(8)11(3)4/h5-7H,1-4H3

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Inherent Properties, Identifiers and References

ChemSpider ID:	63049
Empirical Formula:	C₁₀H₁₅N
Molecular Weight:	149.2328
Nominal Mass:	149 Da
Average Mass:	149.2328 Da
Monoisotopic Mass:	149.120449 Da

Systematic Name:

N,N,2,6-tetramethylaniline

SMILES:

N(c1c(cccc1C)C)(C)C

InChI:

InChI=1/C10H15N/c1-8-6-5-7-9(2)10(8)11(3)4/h5-7H,1-4H3

InChIKey:

SCVRZFQSPISLTD-UHFFFAOYAX

Associated Data Sources and Commercial Suppliers

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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

2,6-Dimethyl-N,N-dimethylaniline

Benzenamine, N,N,2,6-tetramethyl-

N,N,2,6-Tetramethylaniline

N,N,2,6-Tetramethylbenzenamine

N,N,2,6-Tetramethylbenzeneamine

N,N-Dimethyl-2,6-dimethylaniline

2,6-Dimethyl-N, N-dimethylaniline

2,6-Xylidine, N,N-dimethyl-

2,6-Xylidine, N,N-dimethyl- (8CI)

63469-00-1 [RN]

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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

Predicted Properties

LogP:	ACD/LogP: 3.25 XLogP: 2.70 ALOGPS: 3.37	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.49	ACD/LogD (pH 7.4):	3.22
ACD/BCF (pH 5.5):	30.19	ACD/BCF (pH 7.4):	163.18
ACD/KOC (pH 5.5):	242.92	ACD/KOC (pH 7.4):	1312.76
#H bond acceptors:	1	#H bond donors:	0
#Freely Rotating Bonds:	1	Polar Surface Area:	3.24 Å²
Index of Refraction:	1.54	Molar Refractivity:	50.21 cm³
Molar Volume:	159.9 cm³	Polarizability:	19.9 10^-24cm³
Surface Tension:	33.4 dyne/cm	Density:	0.932 g/cm³
Flash Point:	78.9 °C	Enthalpy of Vaporization:	43.59 kJ/mol
Boiling Point:	199.6 °C at 760 mmHg	Vapour Pressure:	0.338 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  210.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.44  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -36 deg C
    BP  (exp database):  196 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  124.4
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  610.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.946E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -2.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.641
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5806
   Biowin2 (Non-Linear Model)     :   0.4553
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4649  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2074  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2917
   Biowin6 (MITI Non-Linear Model):   0.1668
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4277
 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):  53.6 Pa (0.402 mm Hg)
  Log Koa (Koawin est  ): 5.641
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.6E-008 
       Octanol/air (Koa) model:  1.07E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.02E-006 
       Mackay model           :  4.48E-006 
       Octanol/air (Koa) model:  8.59E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.8016 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.25E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  210.7
      Log Koc:  2.324 

 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 = 1.814 (BCF = 65.19)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  0.000104 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.124  hours
    Half-Life from Model Lake :      191.1  hours   (7.961 days)

 Removal In Wastewater Treatment:
    Total removal:              13.22  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.39  percent
    Total to Air:                4.68  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0878          1.27         1000       
   Water     14.7            900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  0.62            8.1e+003     0          
     Persistence Time: 930 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 12, 3, 0, 0, 6, 0, 0, 1, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.98
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.84
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.62
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.30
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.30
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.10
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Serine Proteases	FXa, factor Xa	1f0r	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	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Serine Proteases	Trypsin	1bju	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
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	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	TK, thymidine kinase	1kim	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00