ChemSpider 2D Image | GU7875500 | C7H13NO

GU7875500

  • Molecular FormulaC7H13NO
  • Average mass127.184 Da
  • Monoisotopic mass127.099716 Da
  • ChemSpider ID13645

More details:

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

1122-56-1 [RN]
214-351-4 [EINECS]
Cyclohexancarboxamid [German] [ACD/IUPAC Name]
Cyclohexane carboxamide
Cyclohexanecarboxamide [ACD/Index Name] [ACD/IUPAC Name]
Cyclohexanecarboxamide [French] [ACD/Index Name] [ACD/IUPAC Name]
cyclohexylformamide
GU7875500
Hexahydrobenzamide
MFCD00009693 [MDL number]
More...

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

8A54A97YCR [DBID]
227293_ALDRICH [DBID]
BRN 0507595 [DBID]
NSC 16584 [DBID]
NSC16584 [DBID]
UNII:8A54A97YCR [DBID]
UNII-8A54A97YCR [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 280.1±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.9±3.0 kJ/mol
Flash Point: 123.2±18.2 °C
Index of Refraction: 1.485
Molar Refractivity: 35.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.82
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 7.57
ACD/KOC (pH 5.5): 148.19
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 7.57
ACD/KOC (pH 7.4): 148.19
Polar Surface Area: 43 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 124.9±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) =  1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00231  (Modified Grain method)
    Subcooled liquid VP: 0.00627 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):  1.068e+004
       log Kow used: 1.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  78334 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.620E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.11  (KowWin est)
  Log Kaw used:  -6.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.191
      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)    :   0.5715
   Biowin6 (MITI Non-Linear Model):   0.6885
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2924
 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):  0.836 Pa (0.00627 mm Hg)
  Log Koa (Koawin est  ): 7.191
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.59E-006 
       Octanol/air (Koa) model:  3.81E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00013 
       Mackay model           :  0.000287 
       Octanol/air (Koa) model:  0.000305 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.4012 E-12 cm3/molecule-sec
      Half-Life =     0.615 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.376 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000208 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  126.2
      Log Koc:  2.101 

 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 = 0.153 (BCF = 1.422)
       log Kow used: 1.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.253E+004  hours   (1355 days)
    Half-Life from Model Lake : 3.549E+005  hours   (1.479E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.354           14.8         1000       
   Water     35.5            360          1000       
   Soil      64.1            720          1000       
   Sediment  0.0729          3.24e+003    0          
     Persistence Time: 538 hr

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