ChemSpider 2D Image | trans-3-Nitrochalcone | C15H11NO3

trans-3-Nitrochalcone

  • Molecular FormulaC15H11NO3
  • Average mass253.253 Da
  • Monoisotopic mass253.073898 Da
  • ChemSpider ID4520653
  • Double-bond stereo - Double-bond stereo


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2E)-3-(3-Nitrophenyl)-1-phenyl-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-(3-Nitrophenyl)-1-phenyl-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-(3-Nitrophényl)-1-phényl-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-3-(3-nitrophenyl)-1-phenylprop-2-en-1-one
(E)-3-(3-Nitrophenyl)-1-phenyl-2-propen-1-one
2-Propen-1-one, 3- (3-nitrophenyl)-1-phenyl-
2-Propen-1-one, 3-(3-nitrophenyl)-1-phenyl-, (2E)- [ACD/Index Name]
2-Propen-1-one, 3-(3-nitrophenyl)-1-phenyl-, (E)-
trans-3-Nitrochalcone
"CHALCONE, 3-NITRO-"
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-08902 [DBID]
AIDS136023 [DBID]
AIDS-136023 [DBID]
CCRIS 1670 [DBID]
NSC 5536 [DBID]
NSC39789 [DBID]
NSC636933 [DBID]
UPCMLD00WMAL2-117 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 418.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.2±3.0 kJ/mol
Flash Point: 199.9±21.5 °C
Index of Refraction: 1.651
Molar Refractivity: 73.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 236.64
ACD/KOC (pH 5.5): 1741.74
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 236.64
ACD/KOC (pH 7.4): 1741.74
Polar Surface Area: 63 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 53.9±3.0 dyne/cm
Molar Volume: 201.7±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-006  (Modified Grain method)
    MP  (exp database):  145.5 deg C
    Subcooled liquid VP: 1.68E-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):  9.954
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.297 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.14E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.381E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -7.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.908
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4569
   Biowin2 (Non-Linear Model)     :   0.1480
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4694  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3566  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0248
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5576
 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):  0.00224 Pa (1.68E-005 mm Hg)
  Log Koa (Koawin est  ): 10.908
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00134 
       Octanol/air (Koa) model:  0.0199 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0461 
       Mackay model           :  0.0968 
       Octanol/air (Koa) model:  0.614 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.7466 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  24.4066 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    5.902 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    5.259 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): 0.0715 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4141
      Log Koc:  3.617 

 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 = 1.136 (BCF = 13.67)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  9.14E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.019E+006  hours   (4.248E+004 days)
    Half-Life from Model Lake : 1.112E+007  hours   (4.634E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       0.00701         8.14         1000       
   Water     11.8            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.814           8.1e+003     0          
     Persistence Time: 1.81e+003 hr




                    

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