Found 372 results

Search term: MF = 'C_{14}H_{15}IN_{2}O_{3}'
ChemSpider 2D Image | 2-Iodo-5,5-dimethyl-3-[(3-nitrophenyl)amino]-2-cyclohexen-1-one | C14H15IN2O3

2-Iodo-5,5-dimethyl-3-[(3-nitrophenyl)amino]-2-cyclohexen-1-one

  • Molecular FormulaC14H15IN2O3
  • Average mass386.185 Da
  • Monoisotopic mass386.012726 Da
  • ChemSpider ID3456000

More details:

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

2-Cyclohexen-1-one, 2-iodo-5,5-dimethyl-3-[(3-nitrophenyl)amino]- [ACD/Index Name]
2-Iod-5,5-dimethyl-3-[(3-nitrophenyl)amino]-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
2-Iodo-5,5-dimethyl-3-[(3-nitrophenyl)amino]-2-cyclohexen-1-one [ACD/IUPAC Name]
2-Iodo-5,5-diméthyl-3-[(3-nitrophényl)amino]-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
2-IODO-5,5-DIMETHYL-3-((3-NITROPHENYL)AMINO)CYCLOHEX-2-EN-1-ONE
2-iodo-5,5-dimethyl-3-(3-nitroanilino)-2-cyclohexen-1-one
2-iodo-5,5-dimethyl-3-[(3-nitrophenyl)amino]cyclohex-2-en-1-one
946386-71-6 [RN]
MFCD00169976 [MDL number]
MS-6078

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.7±0.1 g/cm3
Boiling Point: 428.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.4±3.0 kJ/mol
Flash Point: 213.2±28.7 °C
Index of Refraction: 1.642
Molar Refractivity: 83.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 435.26
ACD/KOC (pH 5.5): 2694.15
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 435.26
ACD/KOC (pH 7.4): 2694.15
Polar Surface Area: 75 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 56.6±5.0 dyne/cm
Molar Volume: 232.3±5.0 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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-008  (Modified Grain method)
    Subcooled liquid VP: 7.51E-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):  1.113
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3793 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.168E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -9.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.122
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1522
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8066  (months      )
   Biowin4 (Primary Survey Model) :   2.8981  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5236
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1628
 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):  0.0001 Pa (7.51E-007 mm Hg)
  Log Koa (Koawin est  ): 14.122
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.03 
       Octanol/air (Koa) model:  32.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.52 
       Mackay model           :  0.706 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.5163 E-12 cm3/molecule-sec
      Half-Life =     0.497 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.965 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.159250 E-17 cm3/molecule-sec
      Half-Life =     7.196 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.613 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  600.5
      Log Koc:  2.779 

 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 = 2.478 (BCF = 300.8)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.621E+008  hours   (1.925E+007 days)
    Half-Life from Model Lake : 5.041E+009  hours   (2.1E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       2.84e-005       11.2         1000       
   Water     8.32            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  3.42            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

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