ChemSpider 2D Image | N-[(1S,2R,3R,5S,6R,8R)-5-Isopropyl-2,8-dimethyltricyclo[4.3.1.0~3,8~]dec-2-yl]formamide | C16H27NO

N-[(1S,2R,3R,5S,6R,8R)-5-Isopropyl-2,8-dimethyltricyclo[4.3.1.03,8]dec-2-yl]formamide

  • Molecular FormulaC16H27NO
  • Average mass249.392 Da
  • Monoisotopic mass249.209259 Da
  • ChemSpider ID8713991

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

Formamide, N-[(1R,2S,3aR,5R,6S,7aR)-octahydro-1,3a-dimethyl-6-(1-methylethyl)-2,5-methano-1H-inden-1-yl]- [ACD/Index Name]
N-[(1S,2R,3R,5S,6R,8R)-5-Isopropyl-2,8-dimethyltricyclo[4.3.1.03,8]dec-2-yl]formamid [German] [ACD/IUPAC Name]
N-[(1S,2R,3R,5S,6R,8R)-5-Isopropyl-2,8-dimethyltricyclo[4.3.1.03,8]dec-2-yl]formamide [ACD/IUPAC Name]
N-[(1S,2R,3R,5S,6R,8R)-5-Isopropyl-2,8-diméthyltricyclo[4.3.1.03,8]déc-2-yl]formamide [French] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 365.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.2±3.0 kJ/mol
Flash Point: 223.3±3.7 °C
Index of Refraction: 1.516
Molar Refractivity: 73.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.69
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 484.17
ACD/KOC (pH 5.5): 2907.54
ACD/LogD (pH 7.4): 3.84
ACD/BCF (pH 7.4): 484.17
ACD/KOC (pH 7.4): 2907.54
Polar Surface Area: 29 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 36.6±5.0 dyne/cm
Molar Volume: 244.7±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.7E-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):  27.77
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.154 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.554E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -5.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.647
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4711
   Biowin2 (Non-Linear Model)     :   0.2162
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1696  (months      )
   Biowin4 (Primary Survey Model) :   3.3865  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3117
   Biowin6 (MITI Non-Linear Model):   0.0702
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2066
 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  ): 8.647
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000347 
       Octanol/air (Koa) model:  0.000109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0124 
       Mackay model           :  0.027 
       Octanol/air (Koa) model:  0.00864 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.5399 E-12 cm3/molecule-sec
      Half-Life =     0.419 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.026 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    :  1176
      Log Koc:  3.070 

 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 = 1.945 (BCF = 88.13)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6085  hours   (253.5 days)
    Half-Life from Model Lake : 6.651E+004  hours   (2771 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       0.192           10.1         1000       
   Water     13.2            1.44e+003    1000       
   Soil      85.6            2.88e+003    1000       
   Sediment  0.978           1.3e+004     0          
     Persistence Time: 1.8e+003 hr

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