ChemSpider 2D Image | Photorome I | C22H20N2O

Photorome I

  • Molecular FormulaC22H20N2O
  • Average mass328.407 Da
  • Monoisotopic mass328.157562 Da
  • ChemSpider ID516954

More details:

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

1,3,3-Trimethyl-1,3-dihydrospiro[indole-2,3'-naphtho[2,1-b][1,4]oxazine] [ACD/IUPAC Name]
1,3,3-Trimethylspiro[indoline-2,3′-[3H]-naphth[2,1-b][1,4]oxazine]
1,3,3-trimethylspiro[indoline-2,3'-naphtho[2,1-b][1,4]oxazine]
1,3-Dihydro-1,3,3-trimethylspiro[2H-indole-2,3'-[3H]naphth[2,1-b][1,4]oxazine]
27333-47-7 [RN]
MFCD00013318 [MDL number]
Photorome I
Spiro[2H-indole-2,3'-[3H]naphth[2,1-b][1,4]oxazine], 1,3-dihydro-1,3,3-trimethyl- [ACD/Index Name]
Variacrol Blue A
[27333-47-7] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

322547_ALDRICH [DBID]
AIDS056350 [DBID]
AIDS-056350 [DBID]
ChemDiv1_028499 [DBID]
EU-0066753 [DBID]
MixCom6_000691 [DBID]
MLS000554429 [DBID]
SMR000146746 [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: 529.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.4±3.0 kJ/mol
Flash Point: 273.8±30.1 °C
Index of Refraction: 1.651
Molar Refractivity: 100.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 4.94
ACD/BCF (pH 5.5): 3319.29
ACD/KOC (pH 5.5): 11516.33
ACD/LogD (pH 7.4): 4.94
ACD/BCF (pH 7.4): 3336.45
ACD/KOC (pH 7.4): 11575.87
Polar Surface Area: 25 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 45.0±7.0 dyne/cm
Molar Volume: 274.2±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) =  6.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.3E-009  (Modified Grain method)
    Subcooled liquid VP: 4.45E-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):  0.02719
       log Kow used: 6.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0099503 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.18E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.319E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.43  (KowWin est)
  Log Kaw used:  -5.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.027
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1500
   Biowin2 (Non-Linear Model)     :   0.0062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7363  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8562  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0766
   Biowin6 (MITI Non-Linear Model):   0.0105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8828
 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):  5.93E-005 Pa (4.45E-007 mm Hg)
  Log Koa (Koawin est  ): 12.027
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0506 
       Octanol/air (Koa) model:  0.261 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.646 
       Mackay model           :  0.802 
       Octanol/air (Koa) model:  0.954 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 239.6461 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.536 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.724 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.286E+005
      Log Koc:  5.359 

 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 = 4.247 (BCF = 1.768e+004)
       log Kow used: 6.43 (estimated)

 Volatilization from Water:
    Henry LC:  6.18E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.717E+004  hours   (715.4 days)
    Half-Life from Model Lake : 1.875E+005  hours   (7811 days)

 Removal In Wastewater Treatment:
    Total removal:              93.33  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.55  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       0.00484         1.07         1000       
   Water     1.08            4.32e+003    1000       
   Soil      43.4            8.64e+003    1000       
   Sediment  55.5            3.89e+004    0          
     Persistence Time: 9.99e+003 hr

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