InChI=1/C22H35NO2/c1-6-9-10-11-18-16-19-12-13-22(4,5)25-21(19)17-20(18)24-15-14-23(7-2)8-3/h12-13,16-17H,6-11,14-15H2,1-5H3

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Inherent Properties, Identifiers and References

ChemSpider ID:	39635
Empirical Formula:	C₂₂H₃₅NO₂
Molecular Weight:	345.5188
Nominal Mass:	345 Da
Average Mass:	345.5188 Da
Monoisotopic Mass:	345.266779 Da

Systematic Name:

2-(2,2-dimethyl-6-pentyl-chromen-7-yl)oxy-N,N-diethyl-ethanamine

SMILES:

O(c2c(cc\1c(OC(/C=C/1)(C)C)c2)CCCCC)CCN(CC)CC

InChI:

InChI=1/C22H35NO2/c1-6-9-10-11-18-16-19-12-13-22(4,5)25-21(19)17-20(18)24-15-14-23(7-2)8-3/h12-13,16-17H,6-11,14-15H2,1-5H3

InChIKey:

DRHRRXDXDIYZEC-UHFFFAOYAH

Associated Data Sources and Commercial Suppliers

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Predicted Properties

LogP:	ACD/LogP: 6.96 XLogP: 5.90	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	3.9	ACD/LogD (pH 7.4):	4.81
ACD/BCF (pH 5.5):	99.6	ACD/BCF (pH 7.4):	812.56
ACD/KOC (pH 5.5):	126.71	ACD/KOC (pH 7.4):	1033.71
#H bond acceptors:	3	#H bond donors:	0
#Freely Rotating Bonds:	10	Polar Surface Area:	21.7 Å²
Index of Refraction:	1.508	Molar Refractivity:	105.96 cm³
Molar Volume:	355.1 cm³	Polarizability:	42 10^-24cm³
Surface Tension:	35.9 dyne/cm	Density:	0.972 g/cm³
Flash Point:	120.6 °C	Enthalpy of Vaporization:	69.94 kJ/mol
Boiling Point:	442 °C at 760 mmHg	Vapour Pressure:	5.19E-08 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-007  (Modified Grain method)
    Subcooled liquid VP: 5.12E-006 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):  0.08138
       log Kow used: 6.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012804 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.53E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.313E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.93  (KowWin est)
  Log Kaw used:  -5.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.771
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6208
   Biowin2 (Non-Linear Model)     :   0.7453
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0759  (months      )
   Biowin4 (Primary Survey Model) :   3.2626  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3785
   Biowin6 (MITI Non-Linear Model):   0.1226
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2103
 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):  0.000683 Pa (5.12E-006 mm Hg)
  Log Koa (Koawin est  ): 12.771
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00439 
       Octanol/air (Koa) model:  1.45 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.137 
       Mackay model           :  0.26 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 383.7595 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.068 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.199 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.176E+005
      Log Koc:  5.338 

 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 = 4.635 (BCF = 4.311e+004)
       log Kow used: 6.93 (estimated)

 Volatilization from Water:
    Henry LC:  3.53E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.083E+004  hours   (1285 days)
    Half-Life from Model Lake : 3.365E+005  hours   (1.402E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.81  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.03  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       0.00621         0.636        1000       
   Water     1.59            1.44e+003    1000       
   Soil      31.5            2.88e+003    1000       
   Sediment  66.9            1.3e+004     0          
     Persistence Time: 4.61e+003 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 3, 1, 0, 0, 0, 23, 3, 8, 1, 7, 1, 0, 0, 1, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Metalloenzymes	ACE, angiotensin-converting enzyme;	1o86	0.03
Other Enzymes	AChE, acetylcholinesterase;	1eve	0.00
Metalloenzymes	ADA, adenosine deaminase;	1stw	0.00
Other Enzymes	ALR2, aldose reductase;	1ah3	0.00
Other Enzymes	AmpC, AmpC beta-lactamase;	1xgj	0.00
Nuclear Hormone Receptors	AR, androgen receptor;	1xq2	0.00
Kinases	CDK2, cyclindependent kinase 2;	1ckp	0.00
Metalloenzymes	COMT, catechol O-methyltransferase;	1h1d	0.00
Other Enzymes	COX-1, cyclooxygenase-1;	1p4g	0.00
Other Enzymes	cyclooxygenase-2	1cx2	0.00
Folate Enzymes	DHFR, dihydrofolate reductase;	3dfr	0.00
Kinases	EGFr, epidermal growth factor receptor;	1m17	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Kinases	FGFr1, fibroblast growth factor receptor kinase;	1agw	0.00
Serine Proteases	FXa, factor Xa;	1f0r	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase;	1c2t	0.00
Other Enzymes	GPB, glycogen phosphorylase â;	1a8i	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor;	1m2z	0.00
Other Enzymes	HIVPR, HIV protease;	1hpx	0.01
Other Enzymes	HIVRT, HIV reverse transcriptase;	1rt1	0.00
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase;	1hw8	0.01
Kinases	HSP90, human heat shock protein 90;	1uy6	0.00
Other Enzymes	InhA, enoyl ACP reductase;	1p44	0.02
Nuclear Hormone Receptors	MR, mineralocorticoid receptor;	2aa2	0.01
Other Enzymes	NA, neuraminidase;	1a4g	0.00
Kinases	P38 MAP, P38 mitogen activated protein;	1kv2	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase;	1efy	0.01
Metalloenzymes	PDE5, phosphodiesterase 5;	1xp0	0.01
Kinases	PDGFrb, platelet derived growth factor receptor kinase;		0.00
Other Enzymes	PNP, purine nucleoside phosphorylase;	1b8o	0.00
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor ç;	1fm9	0.03
Nuclear Hormone Receptors	RXRa, retinoic X receptor R;	1mvc	0.03
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase;	1a7a	0.00
Kinases	SRC, tyrosine kinase SRC;	2src	0.01
Serine Proteases	Thrombin	1ba8	0.01
Kinases	TK, thymidine kinase;	1kim	0.02
Serine Proteases	Trypsin	1bju	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor;	1vr2	0.00