ChemSpider 2D Image | N-(1,5-Dihydro-2,4-benzodioxepin-3-ylmethyl)cyclohexanamine | C16H23NO2

N-(1,5-Dihydro-2,4-benzodioxepin-3-ylmethyl)cyclohexanamine

  • Molecular FormulaC16H23NO2
  • Average mass261.359 Da
  • Monoisotopic mass261.172882 Da
  • ChemSpider ID655348

More details:






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

2,4-Benzodioxepin-3-methanamine, N-cyclohexyl-1,5-dihydro- [ACD/Index Name]
332167-80-3 [RN]
Cyclohexyl-(5,9-dihydro-6,8-dioxa-benzocyclohepten-7-ylmethyl)-amine
Cyclohexyl-(5,9-dihydro-6,8-dioxa-benzo-cyclohepten-7-yl-methyl)amine
N-((1,5-dihydrobenzo[e][1,3]dioxepin-3-yl)methyl)cyclohexanamine
N-(1,5-Dihydro-2,4-benzodioxepin-3-ylmethyl)cyclohexanamin [German] [ACD/IUPAC Name]
N-(1,5-Dihydro-2,4-benzodioxepin-3-ylmethyl)cyclohexanamine [ACD/IUPAC Name]
N-(1,5-Dihydro-2,4-benzodioxépin-3-ylméthyl)cyclohexanamine [French] [ACD/IUPAC Name]
[332167-80-3] [RN]
Cyclohexyl-(5,9-dihydro-6,8-dioxa-benzo-cyclohepten-7-ylmethyl)-amine

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

BAS 01217092 [DBID]
MFCD01959809 [DBID]
TimTec1_006987 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 401.7±30.0 °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: 167.1±14.0 °C
Index of Refraction: 1.554
Molar Refractivity: 76.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.28
ACD/LogD (pH 7.4): 1.43
ACD/BCF (pH 7.4): 2.75
ACD/KOC (pH 7.4): 23.08
Polar Surface Area: 30 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 43.1±5.0 dyne/cm
Molar Volume: 237.4±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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.63E-006  (Modified Grain method)
    Subcooled liquid VP: 6.49E-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):  434.5
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1872.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.16E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.039E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -7.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.617
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0822
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6287  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4944  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0652
   Biowin6 (MITI Non-Linear Model):   0.0192
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3927
 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):  0.00865 Pa (6.49E-005 mm Hg)
  Log Koa (Koawin est  ): 10.617
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000347 
       Octanol/air (Koa) model:  0.0102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0124 
       Mackay model           :  0.027 
       Octanol/air (Koa) model:  0.448 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.0761 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.957 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0197 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  143
      Log Koc:  2.155 

 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 = 1.717 (BCF = 52.1)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  8.16E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.16E+006  hours   (4.833E+004 days)
    Half-Life from Model Lake : 1.265E+007  hours   (5.273E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       0.00584         1.91         1000       
   Water     12.8            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.401           8.1e+003     0          
     Persistence Time: 1.71e+003 hr




                    

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