Found 1574 results

Search term: MF = 'C_{29}H_{25}N_{3}O_{3}'
ChemSpider 2D Image | 2-Amino-7-hydroxy-4',4',6'-trimethyl-2'-oxo-6'-phenyl-5',6'-dihydro-4'H-spiro[chromene-4,1'-pyrrolo[3,2,1-ij]quinoline]-3-carbonitrile | C29H25N3O3

2-Amino-7-hydroxy-4',4',6'-trimethyl-2'-oxo-6'-phenyl-5',6'-dihydro-4'H-spiro[chromene-4,1'-pyrrolo[3,2,1-ij]quinoline]-3-carbonitrile

  • Molecular FormulaC29H25N3O3
  • Average mass463.527 Da
  • Monoisotopic mass463.189606 Da
  • ChemSpider ID2253231

More details:

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

2-Amino-7-hydroxy-4',4',6'-trimethyl-2'-oxo-6'-phenyl-5',6'-dihydro-4'H-spiro[chromene-4,1'-pyrrolo[3,2,1-ij]quinoline]-3-carbonitrile [ACD/IUPAC Name]
Spiro[4H-1-benzopyran-4,1'(2'H)-[4H]pyrrolo[3,2,1-ij]quinoline]-3-carbonitrile, 2-amino-5',6'-dihydro-7-hydroxy-4',4',6'-trimethyl-2'-oxo-6'-phenyl- [ACD/Index Name]
cid_2981210

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

MLS000531848 [DBID]
SMR000136827 [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: 702.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.5±3.0 kJ/mol
Flash Point: 378.7±32.9 °C
Index of Refraction: 1.732
Molar Refractivity: 131.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.57
ACD/LogD (pH 5.5): 4.74
ACD/BCF (pH 5.5): 2349.41
ACD/KOC (pH 5.5): 8999.88
ACD/LogD (pH 7.4): 4.73
ACD/BCF (pH 7.4): 2307.37
ACD/KOC (pH 7.4): 8838.82
Polar Surface Area: 100 Å2
Polarizability: 52.0±0.5 10-24cm3
Surface Tension: 77.4±5.0 dyne/cm
Molar Volume: 328.2±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  667.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.32E-017  (Modified Grain method)
    Subcooled liquid VP: 6.62E-014 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):  4.121
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.781 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Allylic/Vinyl Nitriles
       Phenols
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.30E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.083E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -17.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.680
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0219
   Biowin2 (Non-Linear Model)     :   0.9906
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4466  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0239  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1383
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4887
 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):  8.83E-012 Pa (6.62E-014 mm Hg)
  Log Koa (Koawin est  ): 20.680
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.4E+005 
       Octanol/air (Koa) model:  1.17E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 233.6149 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.549 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.043750 E-17 cm3/molecule-sec
      Half-Life =    26.194 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.899E+006
      Log Koc:  6.279 

 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 = 1.813 (BCF = 65.07)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.355E+016  hours   (5.648E+014 days)
    Half-Life from Model Lake : 1.479E+017  hours   (6.161E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       5.1e-006        1.1          1000       
   Water     5.53            4.32e+003    1000       
   Soil      94.2            8.64e+003    1000       
   Sediment  0.31            3.89e+004    0          
     Persistence Time: 7.15e+003 hr

Click to predict properties on the Chemicalize site


Advertisement