ChemSpider 2D Image | 1,3,3-Trimethyl-6'-morpholinospiro[indoline-2,3'-naphtho[2,1-b][1,4]oxazine] | C26H27N3O2

1,3,3-Trimethyl-6'-morpholinospiro[indoline-2,3'-naphtho[2,1-b][1,4]oxazine]

  • Molecular FormulaC26H27N3O2
  • Average mass413.512 Da
  • Monoisotopic mass413.210327 Da
  • ChemSpider ID3569580

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

1,3,3-Trimethyl-6'-(4-morpholinyl)-1,3-dihydrospiro[indole-2,3'-naphtho[2,1-b][1,4]oxazine] [ACD/IUPAC Name]
1,3,3-trimethyl-6'-(morpholin-4-yl)-1,3-dihydrospiro[indole-2,3'-naphtho[2,1-b][1,4]oxazine]
1,3,3-Trimethyl-6'-morpholinospiro[indoline-2,3'-naphtho[2,1-b][1,4]oxazine]
114747-48-7 [RN]
Spiro[2H-indole-2,3'-[3H]naphth[2,1-b][1,4]oxazine], 1,3-dihydro-1,3,3-trimethyl-6'-(4-morpholinyl)- [ACD/Index Name]
1,3,3-TRIMETHYL-6'-(MORPHOLIN-4-YL)SPIRO[INDOLE-2,3'-NAPHTHO[2,1-B][1,4]OXAZINE]
1',3',3'-trimethyl-6-morpholin-4-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
1,3,3-trimethyl-6-morpholinospiro[indoline-2,3-naphtho[2,1-b][1,4]oxazine]
cid_4366681
DS-19705
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv1_019021 [DBID]
EU-0033680 [DBID]
MLS000554947 [DBID]
SMR000147064 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 652.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.2±3.0 kJ/mol
    Flash Point: 348.5±31.5 °C
    Index of Refraction: 1.664
    Molar Refractivity: 121.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.54
    ACD/LogD (pH 5.5): 4.25
    ACD/BCF (pH 5.5): 990.06
    ACD/KOC (pH 5.5): 4820.94
    ACD/LogD (pH 7.4): 4.26
    ACD/BCF (pH 7.4): 1012.19
    ACD/KOC (pH 7.4): 4928.68
    Polar Surface Area: 37 Å2
    Polarizability: 48.1±0.5 10-24cm3
    Surface Tension: 48.4±7.0 dyne/cm
    Molar Volume: 327.1±7.0 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) =  6.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-011  (Modified Grain method)
    Subcooled liquid VP: 3.54E-009 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):  0.0124
       log Kow used: 6.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0069997 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.73E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.000E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.22  (KowWin est)
  Log Kaw used:  -9.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.780
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4432
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2847  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4356  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1893
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5995
 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):  4.72E-007 Pa (3.54E-009 mm Hg)
  Log Koa (Koawin est  ): 15.780
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.36 
       Octanol/air (Koa) model:  1.48E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 459.0250 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.777 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.708E+005
      Log Koc:  5.433 

 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 = 4.086 (BCF = 1.22e+004)
       log Kow used: 6.22 (estimated)

 Volatilization from Water:
    Henry LC:  6.73E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.769E+008  hours   (7.371E+006 days)
    Half-Life from Model Lake :  1.93E+009  hours   (8.041E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.90  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.12  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       0.00133         0.559        1000       
   Water     1.13            4.32e+003    1000       
   Soil      51.5            8.64e+003    1000       
   Sediment  47.3            3.89e+004    0          
     Persistence Time: 1.12e+004 hr

    Click to predict properties on the Chemicalize site


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