ChemSpider 2D Image | MFCD00070611 | C26H29N3O2

MFCD00070611

  • Molecular FormulaC26H29N3O2
  • Average mass415.527 Da
  • Monoisotopic mass415.225983 Da
  • ChemSpider ID66413

More details:

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

1(3H)-Isobenzofuranone, 6-(dimethylamino)-3,3-bis[4-(dimethylamino)phenyl]- [ACD/Index Name]
1552-42-7 [RN]
216-293-5 [EINECS]
3,3-Bisc4-dimethylaminophenyl7-6-dimethylaminophthalide
6-(Dimethylamino)-3,3-bis[4-(dimethylamino)phenyl]-2-benzofuran-1(3H)-on [German] [ACD/IUPAC Name]
6-(Dimethylamino)-3,3-bis[4-(dimethylamino)phenyl]-2-benzofuran-1(3H)-one [ACD/IUPAC Name]
6-(Diméthylamino)-3,3-bis[4-(diméthylamino)phényl]-2-benzofuran-1(3H)-one [French] [ACD/IUPAC Name]
6-dimethylamino-3,3-bis(4-dimethylaminophenyl)-2-benzofuran-1-one
Crystal Violet Lactone
CVL 3,3-Bis-4-dimethylaminophenyl7-6-dimethylaminophthalide
More...

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

USS7CW0676 [DBID]
332488_SIAL [DBID]
AI3-17349 [DBID]
NCGC00091224-01 [DBID]
NSC 32991 [DBID]
NSC 3562 [DBID]
NSC32991 [DBID]
NSC3562 [DBID]
UNII:USS7CW0676 [DBID]
UNII-USS7CW0676 [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: 609.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.5±3.0 kJ/mol
Flash Point: 322.4±31.5 °C
Index of Refraction: 1.655
Molar Refractivity: 127.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 4.84
ACD/BCF (pH 5.5): 2689.73
ACD/KOC (pH 5.5): 9343.83
ACD/LogD (pH 7.4): 4.93
ACD/BCF (pH 7.4): 3312.69
ACD/KOC (pH 7.4): 11507.90
Polar Surface Area: 36 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 53.0±3.0 dyne/cm
Molar Volume: 346.8±3.0 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) =  4.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-011  (Modified Grain method)
    Subcooled liquid VP: 1.82E-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):  0.1462
       log Kow used: 4.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0027556 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.33E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.815E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.95  (KowWin est)
  Log Kaw used:  -10.866  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.816
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0758
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4446  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4597  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2744
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.0780
 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):  2.43E-007 Pa (1.82E-009 mm Hg)
  Log Koa (Koawin est  ): 15.816
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.4 
       Octanol/air (Koa) model:  1.61E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.5888 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.618 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.237E+005
      Log Koc:  5.627 

 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 = 3.109 (BCF = 1286)
       log Kow used: 4.95 (estimated)

 Volatilization from Water:
    Henry LC:  3.33E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.584E+009  hours   (1.493E+008 days)
    Half-Life from Model Lake :  3.91E+010  hours   (1.629E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              76.05  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.39  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       0.000353        1.24         1000       
   Water     3.04            4.32e+003    1000       
   Soil      83.8            8.64e+003    1000       
   Sediment  13.2            3.89e+004    0          
     Persistence Time: 9.14e+003 hr

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