ChemSpider | 5-Quinolinamine

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Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

Data supplied by datasources and users.

predicted physchem properties
- Melting Point: 109
  - units: deg C
- Boiling Point: 310
  - units: deg C / mmHg

experimental physchem properties
- Melting Point: 107-109 °C
  - units: deg C
- Melting Point: 107-109
- Boiling Point: 310

miscellaneous
- Safety: HARMFUL

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	0.991	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	0.63	ACD/LogD (pH 7.4):	0.98
ACD/BCF (pH 5.5):	1.45	ACD/BCF (pH 7.4):	3.28
ACD/KOC (pH 5.5):	35.79	ACD/KOC (pH 7.4):	81.12
#H bond acceptors:	2	#H bond donors:	2
#Freely Rotating Bonds:	1	Polar Surface Area:	38.91 Å²
Index of Refraction:	1.708	Molar Refractivity:	46.423 cm³
Molar Volume:	119.053 cm³	Polarizability:	18.403 10^-24cm³
Surface Tension:	59.814998626709 dyne/cm	Density:	1.211 g/cm³
Flash Point:	171.507 °C	Enthalpy of Vaporization:	55.08 kJ/mol
Boiling Point:	309.999 °C at 760 mmHg	Vapour Pressure:	0.00100000004749745 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.23
    Log Kow (Exper. database match) =  1.79
       Exper. Ref:  Hansch,C et al. (1995)
    Log Kow (Exper. database match) =  1.16
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000167  (Modified Grain method)
    MP  (exp database):  110 deg C
    BP  (exp database):  310 deg C
    VP  (exp database):  1.71E-05 mm Hg at 25 deg C
    Subcooled liquid VP: 0.000118 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):  8216
       log Kow used: 1.16 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94079 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-010  atm-m3/mole
   Group Method:   6.29E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.856E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (exp database)
  Log Kaw used:  -8.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.163
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4452
   Biowin2 (Non-Linear Model)     :   0.2798
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7456  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5313  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1748
   Biowin6 (MITI Non-Linear Model):   0.1051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0143
 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):  0.0157 Pa (0.000118 mm Hg)
  Log Koa (Koawin est  ): 9.163
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000191 
       Octanol/air (Koa) model:  0.000357 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00684 
       Mackay model           :  0.015 
       Octanol/air (Koa) model:  0.0278 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0109 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3038
      Log Koc:  3.483 

 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 = 0.193 (BCF = 1.56)
       log Kow used: 1.16 (expkow database)

 Volatilization from Water:
    Henry LC:  6.29E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.118E+006  hours   (4.657E+004 days)
    Half-Life from Model Lake : 1.219E+007  hours   (5.08E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.0073          1.28         1000       
   Water     39.2            900          1000       
   Soil      60.7            1.8e+003     1000       
   Sediment  0.0861          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
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Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

Category	Target	PDB Code	LASSO Score
Kinases	EGFr, epidermal growth factor receptor	1m17	0.97
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.97
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.93
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.88
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.82
Kinases	SRC, tyrosine kinase SRC	2src	0.81
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.71
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.64
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.47
Other Enzymes	ALR2, aldose reductase	1ah3	0.42
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.29
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.10
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.07
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.03
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.02
Serine Proteases	FXa, factor Xa	1f0r	0.02
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.02
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.02
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.01
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.01
Serine Proteases	Thrombin	1ba8	0.01
Metalloenzymes	ADA, adenosine deaminase	1stw	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.01
Other Enzymes	NA, neuraminidase	1a4g	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Other Enzymes	HIVPR, HIV protease	1hpx	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00

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5-Quinolinamine

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