InChI=1/C10H8N2O4/c13-11-9(7-3-1-5-15-7)10(12-14)8-4-2-6-16-8/h1-6,11,13H/b10-9+

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Search term: BRKZOASOLMUAQJ-MDZDMXLPBR
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Inherent Properties, Identifiers and References

ChemSpider ID:	4510496
Empirical Formula:	C₁₀H₈N₂O₄
Molecular Weight:	220.1815
Nominal Mass:	220 Da
Average Mass:	220.1815 Da
Monoisotopic Mass:	220.048407 Da

Systematic Name:

N-[(E)-1,2-bis(2-furyl)-2-nitroso-vinyl]hydroxylamine

SMILES:

O=N\C(=C(\NO)c1occc1)c2occc2

InChI:

InChI=1/C10H8N2O4/c13-11-9(7-3-1-5-15-7)10(12-14)8-4-2-6-16-8/h1-6,11,13H/b10-9+

InChIKey:

BRKZOASOLMUAQJ-MDZDMXLPBR

Std. InChI:

InChI=1S/C10H8N2O4/c13-11-9(7-3-1-5-15-7)10(12-14)8-4-2-6-16-8/h1-6,11,13H/b10-9+

Std. InChIKey:

BRKZOASOLMUAQJ-MDZDMXLPSA-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

(1Z,2Z)-1,2-Di(2-furyl)-1,2-ethanedione dioxime

(E,E)-2,2'-Furil dioxime

(Z,E)-2,2'-Furil dioxime

.alpha.-Furil dioxime

.alpha.-Furyldioxime

1139-80-6 [RN]

157524-09-9 [RN]

208-326-7 [EINECS/ELINCS]

4-19-00-02008 (Beilstein Handbook Reference) [Beilstein]

522-27-0 [RN]

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Database ID(s)

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ACD/Labs Predicted Properties

ACD/LogP:	3.96	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.96	ACD/LogD (pH 7.4):	3.95
ACD/BCF (pH 5.5):	597.47	ACD/BCF (pH 7.4):	593.97
ACD/KOC (pH 5.5):	3379.72	ACD/KOC (pH 7.4):	3359.93
#H bond acceptors:	6	#H bond donors:	2
#Freely Rotating Bonds:	5	Polar Surface Area:	68.18 Å²
Index of Refraction:	1.622	Molar Refractivity:	54.12 cm³
Molar Volume:	153.5 cm³	Polarizability:	21.45 10^-24cm³
Surface Tension:	55.9 dyne/cm	Density:	1.43 g/cm³
Flash Point:	159.7 °C	Enthalpy of Vaporization:	61.64 kJ/mol
Boiling Point:	340.5 °C at 760 mmHg	Vapour Pressure:	3.32E-05 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-006  (Modified Grain method)
    Subcooled liquid VP: 9.93E-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):  1492
       log Kow used: 1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33283 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.097E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (KowWin est)
  Log Kaw used:  -10.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.450
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6427
   Biowin2 (Non-Linear Model)     :   0.4705
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7126  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5301  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1064
   Biowin6 (MITI Non-Linear Model):   0.0427
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2635
 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):  0.00132 Pa (9.93E-006 mm Hg)
  Log Koa (Koawin est  ): 12.450
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00227 
       Octanol/air (Koa) model:  0.692 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0757 
       Mackay model           :  0.153 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 178.7527 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.718 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.115 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.6E+004
      Log Koc:  4.556 

 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 = 0.528 (BCF = 3.373)
       log Kow used: 1.59 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.57E+009  hours   (1.071E+008 days)
    Half-Life from Model Lake : 2.804E+010  hours   (1.168E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       4.11e-006       0.62         1000       
   Water     31.1            900          1000       
   Soil      68.8            1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.23e+003 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 2, 2, 0, 0, 0, 4, 0, 1, 2, 0, 4, 0, 0, 10, 2, 0, 1, 2, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Kinases	SRC, tyrosine kinase SRC	2src	0.98
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.08
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.07
Kinases	EGFr, epidermal growth factor receptor	1m17	0.06
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.06
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.05
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.05
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.02
Serine Proteases	FXa, factor Xa	1f0r	0.02
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.02
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.02
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.01
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Other Enzymes	HIVPR, HIV protease	1hpx	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Serine Proteases	Thrombin	1ba8	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Serine Proteases	Trypsin	1bju	0.00