InChI=1/C6H6NO/c7-5-1-3-6(8)4-2-5/h1,3-4,8H,7H2

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Inherent Properties, Identifiers and References

ChemSpider ID:	11562800
Empirical Formula:	C₆H₆NO
Molecular Weight:	108.1179
Nominal Mass:	Da
Average Mass:	Da
Monoisotopic Mass:	Da

Systematic Name:

4-aminocyclohexa-1,3,5-trien-1-ol

SMILES:

c1cc([c]cc1O)N

InChI:

InChI=1/C6H6NO/c7-5-1-3-6(8)4-2-5/h1,3-4,8H,7H2

InChIKey:

BHQMXRQXOZOXGR-UHFFFAOYAH

Std. InChI:

InChI=1S/C6H6NO/c7-5-1-3-6(8)4-2-5/h1,3-4,8H,7H2

Std. InChIKey:

BHQMXRQXOZOXGR-UHFFFAOYSA-N

Associated Data Sources and Commercial Suppliers

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Predicted Properties

LogP:		# of Rule of 5 Violations:
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	kJ/mol
Boiling Point:	°C at 760 mmHg	Vapour Pressure:	mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.24
    Log Kow (Exper. database match) =  0.04
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.27E-005  (Modified Grain method)
    MP  (exp database):  187.5 deg C
    BP  (exp database):  284 deg C
    VP  (exp database):  4.00E-05 mm Hg at 25 deg C
    Subcooled liquid VP: 0.00162 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.012e+005
       log Kow used: 0.04 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6000 mg/L (25 deg C)
        Exper. Ref:  DUNN, SA (1954)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41737 mg/L
    Wat Sol (Exper. database match) =  6000.00
       Exper. Ref:  DUNN, SA (1954)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-010  atm-m3/mole
   Group Method:   2.68E-010  atm-m3/mole
   Exper Database: 9.57E-10  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.640E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.04  (exp database)
  Log Kaw used:  -7.408  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  7.448
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5777
   Biowin2 (Non-Linear Model)     :   0.6132
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8794  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6216  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3269
   Biowin6 (MITI Non-Linear Model):   0.2927
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2573
 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):  0.216 Pa (0.00162 mm Hg)
  Log Koa (Koawin est  ): 7.448
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39E-005 
       Octanol/air (Koa) model:  6.89E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000501 
       Mackay model           :  0.00111 
       Octanol/air (Koa) model:  0.000551 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.2471 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.729 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000806 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  72.53
      Log Koc:  1.861 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.04 (expkow database)

 Volatilization from Water:
    Henry LC:  9.57E-010 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 6.391E+005  hours   (2.663E+004 days)
    Half-Life from Model Lake : 6.972E+006  hours   (2.905E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0217          3.46         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0717          3.24e+003    0          
     Persistence Time: 565 hr

SimBioSys LASSO

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

Category	Target	PDB Code	LASSO Score
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.37
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.05
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.04
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.02
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.02
Serine Proteases	FXa, factor Xa	1f0r	0.02
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.02
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.01
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.01
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.01
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Other Enzymes	HIVPR, HIV protease	1hpx	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Serine Proteases	Thrombin	1ba8	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00