ChemSpider 2D Image | (+)-Carpaine | C28H50N2O4

(+)-Carpaine

  • Molecular FormulaC28H50N2O4
  • Average mass478.708 Da
  • Monoisotopic mass478.377045 Da
  • ChemSpider ID390994
  • defined stereocentres - 6 of 6 defined stereocentres


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

(+)-Carpaine
(1S,11R,13S,14S,24R,26S)-13,26-Dimethyl-2,15-dioxa-12,25-diazatricyclo[22.2.2.211,14]triacontan-3,16-dion [German] [ACD/IUPAC Name]
(1S,11R,13S,14S,24R,26S)-13,26-Dimethyl-2,15-dioxa-12,25-diazatricyclo[22.2.2.211,14]triacontane-3,16-dione [ACD/IUPAC Name]
(1S,11R,13S,14S,24R,26S)-13,26-Diméthyl-2,15-dioxa-12,25-diazatricyclo[22.2.2.211,14]triacontane-3,16-dione [French] [ACD/IUPAC Name]
(1S,11R,13S,14S,24R,26S)-13,26-Dimethyl-2,15-dioxa-12,25-diazatricyclo[22.2.2.211,14]triacontane-3,16-dione
2,15-Dioxa-12,25-diazatricyclo[22.2.2.211,14]triacontane-3,16-dione, 13,26-dimethyl-, (1S,11R,13S,14S,24R,26S)- [ACD/Index Name]
222-414-2 [EINECS]
3463-92-1 [RN]
4-27-00-08782 [Beilstein]
Carpaine [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C10135 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 660.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.1±3.0 kJ/mol
Flash Point: 353.0±31.5 °C
Index of Refraction: 1.453
Molar Refractivity: 135.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.36
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.53
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 1.53
ACD/KOC (pH 7.4): 4.32
Polar Surface Area: 77 Å2
Polarizability: 53.8±0.5 10-24cm3
Surface Tension: 28.5±3.0 dyne/cm
Molar Volume: 501.3±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) =  6.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.79E-013  (Modified Grain method)
    MP  (exp database):  121 deg C
    Subcooled liquid VP: 5.2E-012 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):  0.01702
       log Kow used: 6.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.327 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.00E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.143E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.75  (KowWin est)
  Log Kaw used:  -10.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.293
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1757
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4706  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7015  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4726
   Biowin6 (MITI Non-Linear Model):   0.0307
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5483
 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):  6.93E-010 Pa (5.2E-012 mm Hg)
  Log Koa (Koawin est  ): 17.293
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.33E+003 
       Octanol/air (Koa) model:  4.82E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 258.0225 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.847 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.933E+006
      Log Koc:  6.286 

 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 = 4.501 (BCF = 3.168e+004)
       log Kow used: 6.75 (estimated)

 Volatilization from Water:
    Henry LC:  7E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.83E+009  hours   (7.625E+007 days)
    Half-Life from Model Lake : 1.996E+010  hours   (8.318E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.70  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.92  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       0.00652         0.995        1000       
   Water     2.1             900          1000       
   Soil      36.9            1.8e+003     1000       
   Sediment  61              8.1e+003     0          
     Persistence Time: 3.45e+003 hr




                    

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