ChemSpider 2D Image | (4-BROMOPHENYL)[4-({(2E)-4-[CYCLOPROPYL(METHYL)AMINO]BUT-2-ENYL}OXY)PHENYL]METHANONE | C21H22BrNO2

(4-BROMOPHENYL)[4-({(2E)-4-[CYCLOPROPYL(METHYL)AMINO]BUT-2-ENYL}OXY)PHENYL]METHANONE

  • Molecular FormulaC21H22BrNO2
  • Average mass400.309 Da
  • Monoisotopic mass399.083374 Da
  • ChemSpider ID393463
  • Double-bond stereo - Double-bond stereo


More details:






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

(4-Bromophenyl)[4-({(2E)-4-[cyclopropyl(methyl)amino]-2-buten-1-yl}oxy)phenyl]methanone [ACD/IUPAC Name]
(4-Bromophényl)[4-({(2E)-4-[cyclopropyl(méthyl)amino]-2-butén-1-yl}oxy)phényl]méthanone [French] [ACD/IUPAC Name]
(4-BROMOPHENYL)[4-({(2E)-4-[CYCLOPROPYL(METHYL)AMINO]BUT-2-ENYL}OXY)PHENYL]METHANONE
(4-Bromphenyl)[4-({(2E)-4-[cyclopropyl(methyl)amino]-2-buten-1-yl}oxy)phenyl]methanon [German] [ACD/IUPAC Name]
Methanone, (4-bromophenyl)[4-[[(2E)-4-(cyclopropylmethylamino)-2-buten-1-yl]oxy]phenyl]- [ACD/Index Name]
CHEMBL62855
N-[(2E)-4-[4-(4-bromobenzoyl)phenoxy]but-2-en-1-yl]-N-methylcyclopropanamine
N-[(2E)-4-{4-[(4-bromophenyl)carbonyl]phenoxy}but-2-en-1-yl]-N-methylcyclopropanamine
R88

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

Density: 1.4±0.1 g/cm3
Boiling Point: 516.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.9±3.0 kJ/mol
Flash Point: 266.2±30.1 °C
Index of Refraction: 1.628
Molar Refractivity: 104.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.24
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 33.63
ACD/KOC (pH 5.5): 110.07
ACD/LogD (pH 7.4): 4.63
ACD/BCF (pH 7.4): 1528.23
ACD/KOC (pH 7.4): 5002.12
Polar Surface Area: 30 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 53.3±5.0 dyne/cm
Molar Volume: 294.3±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) =  5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.01E-009  (Modified Grain method)
    Subcooled liquid VP: 3.23E-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):  0.7919
       log Kow used: 5.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.248 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.63E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.663E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.38  (KowWin est)
  Log Kaw used:  -8.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.209
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3801
   Biowin2 (Non-Linear Model)     :   0.0083
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8431  (months      )
   Biowin4 (Primary Survey Model) :   2.8836  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1454
   Biowin6 (MITI Non-Linear Model):   0.0185
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5913
 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):  4.31E-005 Pa (3.23E-007 mm Hg)
  Log Koa (Koawin est  ): 14.209
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0697 
       Octanol/air (Koa) model:  39.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.716 
       Mackay model           :  0.848 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.3727 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 166.9726 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.805 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.769 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.782 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.296E+004
      Log Koc:  4.112 

 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 = 2.602 (BCF = 399.6)
       log Kow used: 5.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.63E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.227E+007  hours   (1.345E+006 days)
    Half-Life from Model Lake :  3.52E+008  hours   (1.467E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              86.57  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.83  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       0.000518        0.914        1000       
   Water     4.61            1.44e+003    1000       
   Soil      64.1            2.88e+003    1000       
   Sediment  31.2            1.3e+004     0          
     Persistence Time: 4.01e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement