ChemSpider 2D Image | Allocryptopine | C21H23NO5

Allocryptopine

  • Molecular FormulaC21H23NO5
  • Average mass369.411 Da
  • Monoisotopic mass369.157623 Da
  • ChemSpider ID89017

More details:

Featured data source
The Merck Index Online

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

?-ALLOCRYPTOPINE
[1,3]Benzodioxolo[5,6-e][2]benzazecin-14(6H)-one, 5,7,8,15-tetrahydro-3,4-dimethoxy-6-methyl-
207-626-5 [EINECS]
24240-04-8 [RN]
3,4-Dimethoxy-6-methyl-5,7,8,15-tetrahydrobenzo[c][1,3]benzodioxolo[5,6-g]azecin-14(6H)-on [German] [ACD/IUPAC Name]
3,4-Dimethoxy-6-methyl-5,7,8,15-tetrahydrobenzo[c][1,3]benzodioxolo[5,6-g]azecin-14(6H)-one [ACD/IUPAC Name]
3,4-Diméthoxy-6-méthyl-5,7,8,15-tétrahydrobenzo[c][1,3]benzodioxolo[5,6-g]azécin-14(6H)-one [French] [ACD/IUPAC Name]
48216-02-0 [RN]
485-91-6 [RN]
5,7,8,15-Tetrahydro-3,4-dimethoxy-6-methylbenzo(e)(1,3)dioxolo(4,5-k)(3)benzazecin-14(6H)-one
More...

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

24240-04-8; 485-91-6 [DBID]
AIDS138447 [DBID]
AIDS-138447 [DBID]
BAS 00216246 [DBID]
C02134 [DBID]
CHEBI:17390 [DBID]
NSC 404531 [DBID]
NSC148824 [DBID]
NSC404531 [DBID]
NSC645286 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 552.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.3±3.0 kJ/mol
Flash Point: 288.1±30.1 °C
Index of Refraction: 1.574
Molar Refractivity: 100.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 0.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.67
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 24.55
ACD/KOC (pH 7.4): 234.31
Polar Surface Area: 57 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 303.8±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-009  (Modified Grain method)
    MP  (exp database):  160.5 deg C
    Subcooled liquid VP: 5.26E-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):  9.205
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.521 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.58E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.130E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -13.455  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0102
   Biowin2 (Non-Linear Model)     :   0.9947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7233  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1760  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3334
   Biowin6 (MITI Non-Linear Model):   0.0983
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0300
 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):  7.01E-006 Pa (5.26E-008 mm Hg)
  Log Koa (Koawin est  ): 16.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.428 
       Octanol/air (Koa) model:  7.85E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.939 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 190.7779 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.673 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.818E+004
      Log Koc:  4.683 

 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 = 0.812 (BCF = 6.48)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  8.58E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.312E+012  hours   (5.465E+010 days)
    Half-Life from Model Lake : 1.431E+013  hours   (5.962E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       1.34e-008       1.35         1000       
   Water     6.53            4.32e+003    1000       
   Soil      93.3            8.64e+003    1000       
   Sediment  0.209           3.89e+004    0          
     Persistence Time: 6.64e+003 hr

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