ChemSpider 2D Image | DN8600000 | C23H26N2O

DN8600000

  • Molecular FormulaC23H26N2O
  • Average mass346.465 Da
  • Monoisotopic mass346.204498 Da
  • ChemSpider ID10084

More details:






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

208-109-7 [EINECS]
4-(Dimethylamino)-α-(4-(dimethylamino)phenyl)-α-phenyl-benzenemethanol (9CI)
510-13-4 [RN]
Benzenemethanol, 4-(dimethylamino)-α-[4-(dimethylamino)phenyl]-α-phenyl-
Benzenemethanol, 4-(dimethylamino)-α-[4-(dimethylamino)phenyl]-α-phenyl- [ACD/Index Name]
Bis[4-(dimethylamino)phenyl](phenyl)methanol [ACD/IUPAC Name]
Bis[4-(dimethylamino)phenyl](phenyl)methanol [German] [ACD/IUPAC Name]
Bis[4-(diméthylamino)phényl](phényl)méthanol [French] [ACD/IUPAC Name]
DN8600000
Malachite Green carbinol
More...

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

680V7SFB75 [DBID]
C.I. 42000B [DBID]
229105_ALDRICH [DBID]
42000:1 [DBID]
BRN 2222125 [DBID]
ICCB1_000128 [DBID]
ICCB1_000129 [DBID]
UNII:680V7SFB75 [DBID]
UNII-680V7SFB75 [DBID]
ZINC04506047 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 526.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.3±3.0 kJ/mol
Flash Point: 268.2±28.8 °C
Index of Refraction: 1.635
Molar Refractivity: 109.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.80
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 765.85
ACD/KOC (pH 5.5): 3146.21
ACD/LogD (pH 7.4): 4.59
ACD/BCF (pH 7.4): 1811.47
ACD/KOC (pH 7.4): 7441.76
Polar Surface Area: 27 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 306.3±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.85E-010  (Modified Grain method)
    MP  (exp database):  112-114 deg C
    Subcooled liquid VP: 3.49E-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):  0.5881
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9532 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.58E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.760E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -10.835  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.575
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1162
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7338  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6233  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3122
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9886
 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):  4.65E-007 Pa (3.49E-009 mm Hg)
  Log Koa (Koawin est  ): 15.575
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.45 
       Octanol/air (Koa) model:  923 
   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 = 205.1992 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.625 Hrs
   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    :  2.733E+004
      Log Koc:  4.437 

 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 = 2.946 (BCF = 883.3)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.58E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.044E+009  hours   (1.268E+008 days)
    Half-Life from Model Lake : 3.321E+010  hours   (1.384E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  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       2.72e-005       1.25         1000       
   Water     3.3             4.32e+003    1000       
   Soil      87.8            8.64e+003    1000       
   Sediment  8.87            3.89e+004    0          
     Persistence Time: 8.91e+003 hr




                    

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