InChI=1/C11H8Cl5NO/c12-8-9(13)17-5-3-1-2(6-7(3)18-6)4(5)10(8,14)11(17,15)16/h2-7H,1H2

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Search term: RWBPZWYPNNSWNR-UHFFFAOYAE
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Inherent Properties, Identifiers and References

ChemSpider ID:	166386
Empirical Formula:	C₁₁H₈Cl₅NO
Molecular Weight:	347.4523
Nominal Mass:	345 Da
Average Mass:	347.4523 Da
Monoisotopic Mass:	344.904852 Da

Systematic Name:

SMILES:

ClC=1N2C(Cl)(Cl)C(Cl)(C=1Cl)C3C2C4C5OC5C3C4

InChI:

InChI=1/C11H8Cl5NO/c12-8-9(13)17-5-3-1-2(6-7(3)18-6)4(5)10(8,14)11(17,15)16/h2-7H,1H2

InChIKey:

RWBPZWYPNNSWNR-UHFFFAOYAE

Std. InChI:

InChI=1S/C11H8Cl5NO/c12-8-9(13)17-5-3-1-2(6-7(3)18-6)4(5)10(8,14)11(17,15)16/h2-7H,1H2

Std. InChIKey:

RWBPZWYPNNSWNR-UHFFFAOYSA-N

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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

61473-90-3 [RN]

6H-2,7:3,6-Dimethanooxireno(g)quinoline, 4,5,6,9,9-pentachloro-1a,2,2a,6a,7,7a-hexahydro-, (1aalpha,2beta,2aalpha,3alpha,6beta,6aalpha,7beta,7aalpha)-

azadieldrin

Database ID(s)

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

ACD/Labs Predicted Properties

ACD/LogP:	3.67	# of Rule of 5 Violations:	0
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:	2	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	15.77 Å²
Index of Refraction:	1.708	Molar Refractivity:	71.89 cm³
Molar Volume:	184.3 cm³	Polarizability:	28.5 10^-24cm³
Surface Tension:	65.7 dyne/cm	Density:	1.88 g/cm³
Flash Point:	193.1 °C	Enthalpy of Vaporization:	64.59 kJ/mol
Boiling Point:	395.7 °C at 760 mmHg	Vapour Pressure:	1.81E-06 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.72E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000336 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):  639
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.611 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.77E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.946E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -7.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.977
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8953
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8777  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2388  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1698
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1211
 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):  0.0448 Pa (0.000336 mm Hg)
  Log Koa (Koawin est  ): 9.977
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.7E-005 
       Octanol/air (Koa) model:  0.00233 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00241 
       Mackay model           :  0.00533 
       Octanol/air (Koa) model:  0.157 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.2876 E-12 cm3/molecule-sec
      Half-Life =     0.555 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.655 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003579 E-17 cm3/molecule-sec
      Half-Life =   320.239 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00387 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2851
      Log Koc:  3.455 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.713E-002  L/mol-sec
  Ka Half-Life at pH 7:      12.823  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.112 (BCF = 12.95)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  5.77E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.891E+006  hours   (7.881E+004 days)
    Half-Life from Model Lake : 2.063E+007  hours   (8.597E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       0.00189         13.3         1000       
   Water     15              4.32e+003    1000       
   Soil      84.9            8.64e+003    1000       
   Sediment  0.102           3.89e+004    0          
     Persistence Time: 4.11e+003 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 6, 0, 2, 0, 0, 0, 0, 1, 2, 15, 0, 0

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.92
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.87
Kinases	EGFr, epidermal growth factor receptor	1m17	0.84
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.44
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.12
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.04
Serine Proteases	FXa, factor Xa	1f0r	0.04
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.03
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.02
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.02
Kinases	HSP90, human heat shock protein 90	1uy6	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.01
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Other Enzymes	HIVPR, HIV protease	1hpx	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Serine Proteases	Thrombin	1ba8	0.00
Serine Proteases	Trypsin	1bju	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00