ChemSpider 2D Image | 1-[(2Z)-3-(2-Chloro-3'-methoxy-4-biphenylyl)-2-propen-1-yl]azepane | C22H26ClNO

1-[(2Z)-3-(2-Chloro-3'-methoxy-4-biphenylyl)-2-propen-1-yl]azepane

  • Molecular FormulaC22H26ClNO
  • Average mass355.901 Da
  • Monoisotopic mass355.170288 Da
  • ChemSpider ID7974535

  • Double-bond stereo - Double-bond stereo

More details:

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

1-[(2Z)-3-(2-Chlor-3'-methoxy-4-biphenylyl)-2-propen-1-yl]azepan [German] [ACD/IUPAC Name]
1-[(2Z)-3-(2-Chloro-3'-methoxy-4-biphenylyl)-2-propen-1-yl]azepane [ACD/IUPAC Name]
1-[(2Z)-3-(2-Chloro-3'-méthoxy-4-biphénylyl)-2-propén-1-yl]azépane [French] [ACD/IUPAC Name]
1H-Azepine, 1-[(2Z)-3-(2-chloro-3'-methoxy[1,1'-biphenyl]-4-yl)-2-propen-1-yl]hexahydro- [ACD/Index Name]
1-[(2Z)-3-(2-chloro-3'-methoxybiphenyl-4-yl)prop-2-en-1-yl]azepane
318276-19-6 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 490.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 250.4±28.7 °C
Index of Refraction: 1.581
Molar Refractivity: 107.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.05
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 26.22
ACD/KOC (pH 5.5): 65.94
ACD/LogD (pH 7.4): 4.67
ACD/BCF (pH 7.4): 1266.13
ACD/KOC (pH 7.4): 3183.48
Polar Surface Area: 12 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 40.9±3.0 dyne/cm
Molar Volume: 322.9±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) =  6.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.56E-009  (Modified Grain method)
    Subcooled liquid VP: 3.07E-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):  0.08131
       log Kow used: 6.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.071076 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.90E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.354E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.85  (KowWin est)
  Log Kaw used:  -6.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.243
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3223
   Biowin2 (Non-Linear Model)     :   0.0174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8931  (months      )
   Biowin4 (Primary Survey Model) :   2.9580  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0080
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0517
 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):  4.09E-005 Pa (3.07E-007 mm Hg)
  Log Koa (Koawin est  ): 13.243
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0733 
       Octanol/air (Koa) model:  4.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.726 
       Mackay model           :  0.854 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 187.3904 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 194.9904 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.685 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.658 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.79 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.336E+006
      Log Koc:  6.126 

 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 = 4.578 (BCF = 3.787e+004)
       log Kow used: 6.86 (estimated)

 Volatilization from Water:
    Henry LC:  9.9E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.116E+005  hours   (4649 days)
    Half-Life from Model Lake : 1.217E+006  hours   (5.072E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.77  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.99  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       0.00933         1.02         1000       
   Water     1.62            1.44e+003    1000       
   Soil      32.5            2.88e+003    1000       
   Sediment  65.9            1.3e+004     0          
     Persistence Time: 4.66e+003 hr

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