InChI=1/C11H7NO4/c13-7-10-4-5-11(16-10)8-2-1-3-9(6-8)12(14)15/h1-7H

Inherent Properties, Identifiers and References

ChemSpider ID:	532353
Empirical Formula:	C₁₁H₇NO₄
Molecular Weight:	217.1776
Nominal Mass:	217 Da
Average Mass:	217.1776 Da
Monoisotopic Mass:	217.037508 Da

Systematic Name:

5-(3-nitrophenyl)furan-2-carbaldehyde

SMILES:

O=Cc2oc(c1cc([N+]([O-])=O)ccc1)cc2 Copy

InChI:

InChI=1/C11H7NO4/c13-7-10-4-5-11(16-10)8-2-1-3-9(6-8)12(14)15/h1-7H Copy

InChIKey:

DXUACWQWQDJZMY-UHFFFAOYAE

Std. InChI:

InChI=1S/C11H7NO4/c13-7-10-4-5-11(16-10)8-2-1-3-9(6-8)12(14)15/h1-7H Copy

Std. InChIKey:

DXUACWQWQDJZMY-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	2.33	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.33	ACD/LogD (pH 7.4):	2.33
ACD/BCF (pH 5.5):	34.72	ACD/BCF (pH 7.4):	34.72
ACD/KOC (pH 5.5):	440.94	ACD/KOC (pH 7.4):	440.94
#H bond acceptors:	5	#H bond donors:	0
#Freely Rotating Bonds:	3	Polar Surface Area:	76.03 Å²
Index of Refraction:	1.618	Molar Refractivity:	56.44 cm³
Molar Volume:	161 cm³	Polarizability:	22.37 10^-24cm³
Surface Tension:	53.3 dyne/cm	Density:	1.348 g/cm³
Flash Point:	199.1 °C	Enthalpy of Vaporization:	65.73 kJ/mol
Boiling Point:	405.7 °C at 760 mmHg	Vapour Pressure:	8.61E-07 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.12E-006  (Modified Grain method)
    Subcooled liquid VP: 7.12E-005 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):  126
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  174 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.06E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.388E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -6.780  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.190
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6237
   Biowin2 (Non-Linear Model)     :   0.9900
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5720  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6227  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3391
   Biowin6 (MITI Non-Linear Model):   0.0640
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1720
 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):  0.00949 Pa (7.12E-005 mm Hg)
  Log Koa (Koawin est  ): 9.190
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000316 
       Octanol/air (Koa) model:  0.00038 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0113 
       Mackay model           :  0.0247 
       Octanol/air (Koa) model:  0.0295 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.2448 E-12 cm3/molecule-sec
      Half-Life =     0.312 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.748 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.018 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  771.7
      Log Koc:  2.887 

 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 = 1.159 (BCF = 14.41)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.125E+005  hours   (8855 days)
    Half-Life from Model Lake : 2.319E+006  hours   (9.661E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  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       0.0316          7.5          1000       
   Water     17.6            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  0.123           8.1e+003     0          
     Persistence Time: 1.51e+003 hr

SimBioSys LASSO