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Search term: UMLDLLQZGPDAJV-ACCUITESBQ
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Inherent Properties, Identifiers and References
ChemSpider ID: 4651325
Empirical Formula: C17H18N2O5
Molecular Weight: 330.3352
Nominal Mass: 330 Da
Average Mass: 330.3352 Da
Monoisotopic Mass: 330.121572 Da
Systematic Name: (6E)-6-[[2-(4,5-dimethoxy-2-nitro-phenyl)ethylamino]methylene]cyc​lohexa-2,4-dien-1-one
SMILES: O=C2/C=C\C=C/C2=C\NCCc1cc(OC)c(OC)cc1[N+]([O-])=O
InChI: InChI=1/C17H18N2O5/c1-23-16-9-12(14(19(21)22)10-17(16)24-2)7-8-18​-11-13-5-3-4-6-15(13)20/h3-6,9-11,18H,7-8H2,1-2H3/b13-11+
InChIKey: UMLDLLQZGPDAJV-ACCUITESBQ
Std. InChI: InChI=1S/C17H18N2O5/c1-23-16-9-12(14(19(21)22)10-17(16)24-2)7-8-1​8-11-13-5-3-4-6-15(13)20/h3-6,9-11,18H,7-8H2,1-2H3/b13-11+
Std. InChIKey: UMLDLLQZGPDAJV-ACCUITESSA-N
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(Details...) ACD/Labs Predicted Properties
ACD/LogP: 2.50 # of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): 2.49 ACD/LogD (pH 7.4): 2.5
ACD/BCF (pH 5.5): 46.16 ACD/BCF (pH 7.4): 46.42
ACD/KOC (pH 5.5): 539.78 ACD/KOC (pH 7.4): 542.76
#H bond acceptors: 7 #H bond donors: 1
#Freely Rotating Bonds: 7 Polar Surface Area: 84.59 Å2
Index of Refraction: 1.635 Molar Refractivity: 90.5 cm3
Molar Volume: 252.6 cm3 Polarizability: 35.88 10-24cm3
Surface Tension: 59.4 dyne/cm Density: 1.307 g/cm3
Flash Point: 279.8 °C Enthalpy of Vaporization: 81.62 kJ/mol
Boiling Point: 539 °C at 760 mmHg Vapour Pressure: 1.1E-11 mmHg at 25°C
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.2E-009  (Modified Grain method)
    Subcooled liquid VP: 2.55E-007 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):  1079
       log Kow used: 1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.404 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.08E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.692E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -12.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.355
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7644
   Biowin2 (Non-Linear Model)     :   0.8234
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1104  (months      )
   Biowin4 (Primary Survey Model) :   3.3695  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1252
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0500
 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):  3.4E-005 Pa (2.55E-007 mm Hg)
  Log Koa (Koawin est  ): 14.355
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0882 
       Octanol/air (Koa) model:  55.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.761 
       Mackay model           :  0.876 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.7718 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.021 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 Hrs
   Fraction sorbed to airborne particulates (phi): 0.819 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2276
      Log Koc:  3.357 

 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 = 0.648 (BCF = 4.447)
       log Kow used: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  6.08E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.75E+011  hours   (7.293E+009 days)
    Half-Life from Model Lake : 1.909E+012  hours   (7.956E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       2.73e-007       1.9          1000       
   Water     28.9            1.44e+003    1000       
   Soil      71              2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.67e+003 hr