ChemSpider 2D Image | 6-Chloro-3-methyl-9-[(3-methyl-2-buten-1-yl)oxy]-2,3,4,5-tetrahydro-1H-3-benzazepine | C16H22ClNO

6-Chloro-3-methyl-9-[(3-methyl-2-buten-1-yl)oxy]-2,3,4,5-tetrahydro-1H-3-benzazepine

  • Molecular FormulaC16H22ClNO
  • Average mass279.805 Da
  • Monoisotopic mass279.138977 Da
  • ChemSpider ID109051

More details:






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

1H-3-Benzazepine, 6-chloro-2,3,4,5-tetrahydro-3-methyl-9-[(3-methyl-2-buten-1-yl)oxy]- [ACD/Index Name]
6-Chlor-3-methyl-9-[(3-methyl-2-buten-1-yl)oxy]-2,3,4,5-tetrahydro-1H-3-benzazepin [German] [ACD/IUPAC Name]
6-Chloro-3-methyl-9-[(3-methyl-2-buten-1-yl)oxy]-2,3,4,5-tetrahydro-1H-3-benzazepine [ACD/IUPAC Name]
6-Chloro-3-méthyl-9-[(3-méthyl-2-butén-1-yl)oxy]-2,3,4,5-tétrahydro-1H-3-benzazépine [French] [ACD/IUPAC Name]
6-Chloro-3-methyl-9-[(3-methylbut-2-en-1-yl)oxy]-2,3,4,5-tetrahydro-1H-3-benzazepine
110857-22-2 [RN]
1H-3-Benzazepine, 6-chloro-2,3,4,5-tetrahydro-3-methyl-9-((3-methyl-2-butenyl)oxy)-
1H-3-Benzazepine,6-chloro-2,3,4,5-tetrahydro-3-methyl-9-[(3-methyl-2-buten-1-yl)oxy]-
6-CHLORO-2,3,4,5-TETRAHYDRO-3-METHYL-9-((3-METHYL-2-BUTENYL)OXY)-1H-3-BENZAZEPINE
6-chloro-3-methyl-9-(3-methylbut-2-enoxy)-1,2,4,5-tetrahydro-3-benzazepine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SKF 104078 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 401.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 196.9±28.7 °C
Index of Refraction: 1.537
Molar Refractivity: 81.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.14
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 34.05
ACD/KOC (pH 5.5): 173.54
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 657.33
ACD/KOC (pH 7.4): 3349.85
Polar Surface Area: 12 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 260.5±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) =  4.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000102 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):  14.14
       log Kow used: 4.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.675 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 :   2.69E-007  atm-m3/mole
   Group Method:   5.11E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.411E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.76  (KowWin est)
  Log Kaw used:  -4.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.719
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4679
   Biowin2 (Non-Linear Model)     :   0.1418
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9116  (months      )
   Biowin4 (Primary Survey Model) :   2.9308  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0024
   Biowin6 (MITI Non-Linear Model):   0.0133
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4237
 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):  0.0136 Pa (0.000102 mm Hg)
  Log Koa (Koawin est  ): 9.719
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000221 
       Octanol/air (Koa) model:  0.00129 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0079 
       Mackay model           :  0.0173 
       Octanol/air (Koa) model:  0.0932 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.8072 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0126 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.712E+004
      Log Koc:  4.433 

 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 = 2.964 (BCF = 920.1)
       log Kow used: 4.76 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1918  hours   (79.93 days)
    Half-Life from Model Lake : 2.107E+004  hours   (877.8 days)

 Removal In Wastewater Treatment:
    Total removal:              68.67  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    68.05  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0103          0.425        1000       
   Water     10.5            1.44e+003    1000       
   Soil      70.6            2.88e+003    1000       
   Sediment  18.9            1.3e+004     0          
     Persistence Time: 1.96e+003 hr




                    

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