ChemSpider 2D Image | ORG-2305 FREE BASE | C18H20N2

ORG-2305 FREE BASE

  • Molecular FormulaC18H20N2
  • Average mass264.365 Da
  • Monoisotopic mass264.162659 Da
  • ChemSpider ID2342846

More details:

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

1,2,3,4,4a,9-Hexahydro-2-methyldibenzo[c,f]pyrimido[1,6-a]azepine
288-553-6 [EINECS]
2-Methyl-1,2,3,4,4a,9-hexahydrodibenzo[c,f]pyrimido[1,6-a]azepin [German] [ACD/IUPAC Name]
2-Methyl-1,2,3,4,4a,9-hexahydrodibenzo[c,f]pyrimido[1,6-a]azepine [ACD/IUPAC Name]
2-Méthyl-1,2,3,4,4a,9-hexahydrodibenzo[c,f]pyrimido[1,6-a]azépine [French] [ACD/IUPAC Name]
85750-26-1 [RN]
Dibenzo(c,f)pyrimido(1,6-a)azepine, 1,2,3,4,4a,9-hexahydro-2-methyl-
Dibenzo[c,f]pyrimido[1,6-a]azepine, 1,2,3,4,4a,9-hexahydro-2-methyl- [ACD/Index Name]
ORG-2305 FREE BASE
1,2,3,4,4a,9-Hexahydro-2-methyldibenzo(c,f)pyrimido(1,6a)azepine

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

E8RL297C2U [DBID]
UNII:E8RL297C2U [DBID]
Org 2305 [DBID]
Org-2305 [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: 409.0±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.1±3.0 kJ/mol
Flash Point: 184.8±16.3 °C
Index of Refraction: 1.663
Molar Refractivity: 82.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.99
ACD/LogD (pH 7.4): 2.65
ACD/BCF (pH 7.4): 43.59
ACD/KOC (pH 7.4): 351.91
Polar Surface Area: 6 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 53.8±5.0 dyne/cm
Molar Volume: 223.7±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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-006  (Modified Grain method)
    Subcooled liquid VP: 3.2E-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):  21.49
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  77.765 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.561E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -4.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.329
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2658
   Biowin2 (Non-Linear Model)     :   0.0098
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0305  (months      )
   Biowin4 (Primary Survey Model) :   2.8218  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1841
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6054
 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):  0.00427 Pa (3.2E-005 mm Hg)
  Log Koa (Koawin est  ): 8.329
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000703 
       Octanol/air (Koa) model:  5.24E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0248 
       Mackay model           :  0.0533 
       Octanol/air (Koa) model:  0.00417 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 367.6497 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.947 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.039 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.821E+004
      Log Koc:  4.450 

 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 = 1.878 (BCF = 75.53)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3706  hours   (154.4 days)
    Half-Life from Model Lake : 4.056E+004  hours   (1690 days)

 Removal In Wastewater Treatment:
    Total removal:              10.06  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  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       0.0211          0.698        1000       
   Water     14.9            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  0.878           1.3e+004     0          
     Persistence Time: 1.57e+003 hr

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