ChemSpider 2D Image | Neooncinotine | C23H45N3O

Neooncinotine

  • Molecular FormulaC23H45N3O
  • Average mass379.623 Da
  • Monoisotopic mass379.356262 Da
  • ChemSpider ID4955272

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(21aR)-10-(3-Aminopropyl)octadecahydro-2H-pyrido[1,2-f][1,6]diazacyclooctadecin-11(6H)-on [German] [ACD/IUPAC Name]
(21aR)-10-(3-Aminopropyl)octadecahydro-2H-pyrido[1,2-f][1,6]diazacyclooctadecin-11(6H)-one [ACD/IUPAC Name]
(21aR)-10-(3-Aminopropyl)octadécahydro-2H-pyrido[1,2-f][1,6]diazacyclooctadécin-11(6H)-one [French] [ACD/IUPAC Name]
2H-Pyrido(1,2-f)(1,6)diazacyclooctadecin-11(6H)-one, 10-(3-aminopropyl)octadecahydro-, (R)-
2H-Pyrido[1,2-f][1,6]diazacyclooctadecin-11(6H)-one, 10-(3-aminopropyl)octadecahydro-, (21aR)- [ACD/Index Name]
2H-Pyrido[1,2-f][1,6]diazacyclooctadecin-11(6H)-one, 10-(3-aminopropyl)octadecahydro-, (R)-
53602-28-1 [RN]
Neooncinotine

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

Density: 1.0±0.1 g/cm3
Boiling Point: 541.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.0±3.0 kJ/mol
Flash Point: 281.4±25.9 °C
Index of Refraction: 1.518
Molar Refractivity: 115.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.87
ACD/LogD (pH 5.5): 0.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.33
Polar Surface Area: 50 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 42.8±5.0 dyne/cm
Molar Volume: 382.4±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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-010  (Modified Grain method)
    Subcooled liquid VP: 1.58E-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):  0.1216
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2429.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.61E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.833E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -11.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.868
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7255
   Biowin2 (Non-Linear Model)     :   0.3092
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0757  (months      )
   Biowin4 (Primary Survey Model) :   3.2607  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1736
   Biowin6 (MITI Non-Linear Model):   0.0371
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6722
 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):  2.11E-006 Pa (1.58E-008 mm Hg)
  Log Koa (Koawin est  ): 16.868
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42 
       Octanol/air (Koa) model:  1.81E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 195.8928 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.655 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.392E+006
      Log Koc:  6.144 

 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 = 3.381 (BCF = 2406)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  6.61E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.726E+010  hours   (7.191E+008 days)
    Half-Life from Model Lake : 1.883E+011  hours   (7.845E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  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       1.86e-005       1.31         1000       
   Water     4.9             1.44e+003    1000       
   Soil      66.8            2.88e+003    1000       
   Sediment  28.3            1.3e+004     0          
     Persistence Time: 3.93e+003 hr

Click to predict properties on the Chemicalize site


Advertisement