ChemSpider 2D Image | CN4810000 | C7H13NO

CN4810000

  • Molecular FormulaC7H13NO
  • Average mass127.184 Da
  • Monoisotopic mass127.099716 Da
  • ChemSpider ID12136

More details:

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

(1E)-3,4,5,6,7,8-Hexahydro-2-azocinol [German] [ACD/IUPAC Name]
(1E)-3,4,5,6,7,8-Hexahydro-2-azocinol [ACD/IUPAC Name]
(1E)-3,4,5,6,7,8-Hexahydro-2-azocinol [French] [ACD/IUPAC Name]
1-Aza-2-cyclooctanone
2(1H)-Azocinone, hexahydro- [ACD/Index Name]
211-611-9 [EINECS]
2-AZACYCLOOCTANONE
2-Azocanon [German] [ACD/IUPAC Name]
2-Azocanone [ACD/IUPAC Name]
2-Azocanone [French] [ACD/IUPAC Name]
More...

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

108987 [DBID]
75173_FLUKA [DBID]
A94638_ALDRICH [DBID]
AI3-52521 [DBID]
BRN 0108987 [DBID]
CCRIS 4693 [DBID]
NSC 77088 [DBID]
NSC77088 [DBID]
ZINC01708361 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 287.6±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.7±3.0 kJ/mol
Flash Point: 143.3±3.4 °C
Index of Refraction: 1.445
Molar Refractivity: 35.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.24
ACD/LogD (pH 5.5): 0.70
ACD/BCF (pH 5.5): 2.01
ACD/KOC (pH 5.5): 57.41
ACD/LogD (pH 7.4): 0.70
ACD/BCF (pH 7.4): 2.01
ACD/KOC (pH 7.4): 57.41
Polar Surface Area: 29 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 29.8±3.0 dyne/cm
Molar Volume: 134.5±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) =  1.16
    Log Kow (Exper. database match) =  0.24
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00254  (Modified Grain method)
    MP  (exp database):  35-38 deg C
    BP  (exp database):  148-150 @ 10 mm Hg deg C
    Subcooled liquid VP: 0.00313 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):  5.882e+004
       log Kow used: 0.24 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.827e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.227E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.24  (exp database)
  Log Kaw used:  -5.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.102
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8971
   Biowin2 (Non-Linear Model)     :   0.9800
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8639  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8697  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5787
   Biowin6 (MITI Non-Linear Model):   0.7611
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4519
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.417 Pa (0.00313 mm Hg)
  Log Koa (Koawin est  ): 6.102
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.19E-006 
       Octanol/air (Koa) model:  3.1E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00026 
       Mackay model           :  0.000575 
       Octanol/air (Koa) model:  2.48E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.7913 E-12 cm3/molecule-sec
      Half-Life =     0.540 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.485 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000417 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  105.8
      Log Koc:  2.024 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.24 (expkow database)

 Volatilization from Water:
    Henry LC:  3.36E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.965E+004  hours   (818.9 days)
    Half-Life from Model Lake : 2.145E+005  hours   (8937 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.529           13           1000       
   Water     41              360          1000       
   Soil      58.4            720          1000       
   Sediment  0.0763          3.24e+003    0          
     Persistence Time: 477 hr

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