InChI=1/C9H7Br2NO4S/c1-2-16-6(13)4-3-5-7(10)8(11)17-9(5)12(14)15/h3-4H,2H2,1H3

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Search term: LVQSDOZVMZBBRP-UHFFFAOYAR
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Inherent Properties, Identifiers and References

ChemSpider ID:	1020844
Empirical Formula:	C₉H₇Br₂NO₄S
Molecular Weight:	385.0292
Nominal Mass:	383 Da
Average Mass:	385.0292 Da
Monoisotopic Mass:	382.846238 Da

Systematic Name:

ethyl 3-(4,5-dibromo-2-nitro-3-thienyl)prop-2-enoate

SMILES:

Brc1c(C=CC(=O)OCC)c(sc1Br)[N+]([O-])=O

InChI:

InChI=1/C9H7Br2NO4S/c1-2-16-6(13)4-3-5-7(10)8(11)17-9(5)12(14)15/h3-4H,2H2,1H3

InChIKey:

LVQSDOZVMZBBRP-UHFFFAOYAR

Std. InChI:

InChI=1S/C9H7Br2NO4S/c1-2-16-6(13)4-3-5-7(10)8(11)17-9(5)12(14)15/h3-4H,2H2,1H3

Std. InChIKey:

LVQSDOZVMZBBRP-UHFFFAOYSA-N

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ACD/Labs Predicted Properties

ACD/LogP:	3.18	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.18	ACD/LogD (pH 7.4):	3.18
ACD/BCF (pH 5.5):	154.82	ACD/BCF (pH 7.4):	154.82
ACD/KOC (pH 5.5):	1285.53	ACD/KOC (pH 7.4):	1285.53
#H bond acceptors:	5	#H bond donors:	0
#Freely Rotating Bonds:	5	Polar Surface Area:	100.36 Å²
Index of Refraction:	1.653	Molar Refractivity:	73.49 cm³
Molar Volume:	200.5 cm³	Polarizability:	29.13 10^-24cm³
Surface Tension:	58.2 dyne/cm	Density:	1.919 g/cm³
Flash Point:	216.3 °C	Enthalpy of Vaporization:	69.01 kJ/mol
Boiling Point:	434.1 °C at 760 mmHg	Vapour Pressure:	9.74E-08 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-007  (Modified Grain method)
    Subcooled liquid VP: 9.8E-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):  0.351
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.616 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.182E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -7.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.387
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2127
   Biowin2 (Non-Linear Model)     :   0.0142
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0469  (months      )
   Biowin4 (Primary Survey Model) :   3.1058  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1186
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5932
 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):  0.00131 Pa (9.8E-006 mm Hg)
  Log Koa (Koawin est  ): 11.387
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0023 
       Octanol/air (Koa) model:  0.0598 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0766 
       Mackay model           :  0.155 
       Octanol/air (Koa) model:  0.827 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.5429 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  24.2029 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    5.958 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    5.303 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.116 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  831.4
      Log Koc:  2.920 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.133E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.939  years  
  Kb Half-Life at pH 7:      19.386  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.585 (BCF = 384.4)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.144E+005  hours   (2.56E+004 days)
    Half-Life from Model Lake : 6.702E+006  hours   (2.793E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       0.00893         8.19         1000       
   Water     8.31            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  4.78            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 2, 5, 0, 0, 0, 3, 0, 2, 3, 5, 5, 1, 0, 2, 6, 0, 0

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