InChI=1/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3

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Inherent Properties, Identifiers and References

ChemSpider ID:	4997
Empirical Formula:	C₁₇H₂₁NO₄
Molecular Weight:	303.3529
Nominal Mass:	303 Da
Average Mass:	303.3529 Da
Monoisotopic Mass:	303.147058 Da

Systematic Name:

SMILES:

O=C(OC1CC2N(C(C1)C3OC23)C)C(c4ccccc4)CO

InChI:

InChI=1/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3

InChIKey:

STECJAGHUSJQJN-UHFFFAOYAH

Associated Data Sources and Commercial Suppliers

Names and Synonyms

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

Scopolamine [Wiki] [REDIRECT]

51-34-3 [RN]

6,7-Epoxytropine tropate

6533-68-2 [RN]

Atrochin

Atroquin

benzeneacetic acid, alpha-(hydroxymethyl)-, 9-methyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]non-7-yl ester

Hyosceine

Hyosol

Isopto Hyoscine

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: 0.76 XLogP: 0.80 ALOGPS: 1.40	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-1.65	ACD/LogD (pH 7.4):	0.05
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	1	ACD/KOC (pH 7.4):	12.15
#H bond acceptors:	5	#H bond donors:	1
#Freely Rotating Bonds:	6	Polar Surface Area:	51.3 Å²
Index of Refraction:	1.613	Molar Refractivity:	80.44 cm³
Molar Volume:	230.9 cm³	Polarizability:	31.89 10^-24cm³
Surface Tension:	56.3 dyne/cm	Density:	1.31 g/cm³
Flash Point:	232.2 °C	Enthalpy of Vaporization:	75.97 kJ/mol
Boiling Point:	460.3 °C at 760 mmHg	Vapour Pressure:	2.87E-09 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.39
    Log Kow (Exper. database match) =  0.98
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-009  (Modified Grain method)
    MP  (exp database):  200 deg C
    Subcooled liquid VP: 1.39E-007 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):  1.74e+004
       log Kow used: 0.98 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+005 mg/L ( deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41502 mg/L
    Wat Sol (Exper. database match) =  100000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.542E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.98  (exp database)
  Log Kaw used:  -13.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.842
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5662
   Biowin2 (Non-Linear Model)     :   0.6507
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5127  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4071  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4140
   Biowin6 (MITI Non-Linear Model):   0.0697
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6281
 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):  1.85E-005 Pa (1.39E-007 mm Hg)
  Log Koa (Koawin est  ): 14.842
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.162 
       Octanol/air (Koa) model:  171 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.854 
       Mackay model           :  0.928 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.7104 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.150 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.891 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.518E-003  L/mol-sec
  Kb Half-Life at pH 8:       8.724  years  
  Kb Half-Life at pH 7:      87.235  years  

  Total Ka (acid-catalyzed) at 25 deg C :  1.309E-001  L/mol-sec
  Ka Half-Life at pH 7:       1.678  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.98 (expkow database)

 Volatilization from Water:
    Henry LC:  3.36E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.035E+012  hours   (1.265E+011 days)
    Half-Life from Model Lake : 3.311E+013  hours   (1.38E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.16e-007       4.3          1000       
   Water     40.9            900          1000       
   Soil      59.1            1.8e+003     1000       
   Sediment  0.0859          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 5, 1, 0, 1, 2, 5, 5, 10, 0, 6, 2, 1, 0, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Other Enzymes	AChE, acetylcholinesterase	1eve	0.96
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	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
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Serine Proteases	Thrombin	1ba8	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00