ChemSpider 2D Image | 2,7-Naphthalenediyl di(1-azepanecarboxylate) | C24H30N2O4

2,7-Naphthalenediyl di(1-azepanecarboxylate)

  • Molecular FormulaC24H30N2O4
  • Average mass410.506 Da
  • Monoisotopic mass410.220551 Da
  • ChemSpider ID1678560

More details:






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

1H-Azepine-1-carboxylic acid, hexahydro-, 2,7-naphthalenediyl ester [ACD/Index Name]
2,7-Naphthalenediyl di(1-azepanecarboxylate) [ACD/IUPAC Name]
2,7-Naphthalindiyl-di(1-azepancarboxylat) [German] [ACD/IUPAC Name]
Di(1-azépanecarboxylate) de 2,7-naphtalènediyle [French] [ACD/IUPAC Name]
Naphthalene-2,7-diyl diazepane-1-carboxylate
[7-(azepane-1-carbonyloxy)naphthalen-2-yl] azepane-1-carboxylate
7-[(1-azepanylcarbonyl)oxy]-2-naphthyl 1-azepanecarboxylate
825607-57-6 [RN]
AC1M3RFZ
AGN-PC-0KDWBN
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-124/43238002 [DBID]
MLS000583323 [DBID]
SMR000201672 [DBID]
ZINC02890719 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 574.7±46.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.1±3.0 kJ/mol
Flash Point: 301.4±29.0 °C
Index of Refraction: 1.593
Molar Refractivity: 115.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.56
ACD/LogD (pH 5.5): 5.53
ACD/BCF (pH 5.5): 9369.87
ACD/KOC (pH 5.5): 24241.35
ACD/LogD (pH 7.4): 5.53
ACD/BCF (pH 7.4): 9369.87
ACD/KOC (pH 7.4): 24241.35
Polar Surface Area: 59 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 341.5±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) =  6.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-010  (Modified Grain method)
    Subcooled liquid VP: 2.48E-008 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):  0.01791
       log Kow used: 6.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30507 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.047E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.05  (KowWin est)
  Log Kaw used:  -7.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.010
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7112
   Biowin2 (Non-Linear Model)     :   0.3096
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1986  (months      )
   Biowin4 (Primary Survey Model) :   3.6427  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3101
   Biowin6 (MITI Non-Linear Model):   0.0072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1767
 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):  3.31E-006 Pa (2.48E-008 mm Hg)
  Log Koa (Koawin est  ): 14.010
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.907 
       Octanol/air (Koa) model:  25.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.5316 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.901 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.58E+005
      Log Koc:  5.934 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.919E-007  L/mol-sec
  Kb Half-Life at pH 8: 3.174E+004  years  
  Kb Half-Life at pH 7: 3.174E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.959 (BCF = 9105)
       log Kow used: 6.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.426E+006  hours   (1.844E+005 days)
    Half-Life from Model Lake : 4.829E+007  hours   (2.012E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.36  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.59  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       0.0176          3.8          1000       
   Water     2.51            1.44e+003    1000       
   Soil      44.4            2.88e+003    1000       
   Sediment  53.1            1.3e+004     0          
     Persistence Time: 4.61e+003 hr




                    

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