ChemSpider 2D Image | Dihydroberberine | C20H19NO4

Dihydroberberine

  • Molecular FormulaC20H19NO4
  • Average mass337.369 Da
  • Monoisotopic mass337.131409 Da
  • ChemSpider ID9800

More details:

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

483-15-8 [RN]
6H-1,3-Benzodioxolo[5,6-a]benzo[g]quinolizine, 5,8-dihydro-9,10-dimethoxy- [ACD/Index Name]
9,10-Dimethoxy-5,8-dihydro-6H-[1,3]dioxolo[4,5-g]isochinolino[3,2-a]isochinolin [German] [ACD/IUPAC Name]
9,10-Dimethoxy-5,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline
9,10-Diméthoxy-5,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinoléino[3,2-a]isoquinoléine [French] [ACD/IUPAC Name]
9,10-Dimethoxy-5,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinoline [ACD/IUPAC Name]
Dihydroberberine
[483-15-8] [RN]
120834-89-1 [RN]
16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.0??,???.0?,?.0???,???]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
More...

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

AIDS003053 [DBID]
AIDS-003053 [DBID]
BRN 0344128 [DBID]
NSC 331264 [DBID]
NSC331264 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 557.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.0±3.0 kJ/mol
Flash Point: 170.7±27.3 °C
Index of Refraction: 1.679
Molar Refractivity: 92.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.09
ACD/LogD (pH 5.5): 4.42
ACD/BCF (pH 5.5): 1340.95
ACD/KOC (pH 5.5): 6021.88
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 1345.98
ACD/KOC (pH 7.4): 6044.48
Polar Surface Area: 40 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 62.0±5.0 dyne/cm
Molar Volume: 246.1±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-008  (Modified Grain method)
    Subcooled liquid VP: 5.79E-007 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):  57.46
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.26902 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.30E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.807E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -11.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.070
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9640
   Biowin2 (Non-Linear Model)     :   0.9962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8915  (months      )
   Biowin4 (Primary Survey Model) :   3.3129  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3725
   Biowin6 (MITI Non-Linear Model):   0.1201
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5102
 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):  7.72E-005 Pa (5.79E-007 mm Hg)
  Log Koa (Koawin est  ): 15.070
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0389 
       Octanol/air (Koa) model:  288 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.584 
       Mackay model           :  0.757 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.4161 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.758 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.67 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.118E+005
      Log Koc:  5.494 

 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 = 2.110 (BCF = 128.9)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.156E+010  hours   (4.818E+008 days)
    Half-Life from Model Lake : 1.261E+011  hours   (5.256E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       1.3e-006        0.634        1000       
   Water     8.95            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.13            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

Click to predict properties on the Chemicalize site


Advertisement