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ChemSpider 2D Image | 4-dimethylaminobenzophenone | C15H15NO

4-dimethylaminobenzophenone

  • Molecular FormulaC15H15NO
  • Average mass225.286 Da
  • Monoisotopic mass225.115356 Da
  • ChemSpider ID10284

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

[4-(Dimethylamino)phenyl](phenyl)methanon [German] [ACD/IUPAC Name]
[4-(Dimethylamino)phenyl](phenyl)methanone [ACD/IUPAC Name]
[4-(Diméthylamino)phényl](phényl)méthanone [French] [ACD/IUPAC Name]
208-478-4 [EINECS]
4-(Dimethylamino)benzophenone
4-dimethylaminobenzophenone
530-44-9 [RN]
Benzophenone, 4- (dimethylamino)-
Methanone, [4- (dimethylamino)phenyl]phenyl-
Methanone, [4-(dimethylamino)phenyl]phenyl- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

G8988HD9YE [DBID]
MFCD00008311 [DBID]
149349_ALDRICH [DBID]
AH-034/32471008 [DBID]
EU-0066744 [DBID]
MLS000564300 [DBID]
NSC 15962 [DBID]
NSC15962 [DBID]
NSC28935 [DBID]
SMR000151805 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 369.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.6±3.0 kJ/mol
Flash Point: 141.2±12.5 °C
Index of Refraction: 1.600
Molar Refractivity: 70.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.52
ACD/LogD (pH 5.5): 3.52
ACD/BCF (pH 5.5): 277.14
ACD/KOC (pH 5.5): 1950.03
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 277.26
ACD/KOC (pH 7.4): 1950.83
Polar Surface Area: 20 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 205.5±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.29E-005  (Modified Grain method)
    MP  (exp database):  92.5 deg C
    Subcooled liquid VP: 0.000237 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):  46.7
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  454.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.358E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -5.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5699
   Biowin2 (Non-Linear Model)     :   0.2559
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4460  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2174  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1496
   Biowin6 (MITI Non-Linear Model):   0.0539
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4305
 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):  0.0316 Pa (0.000237 mm Hg)
  Log Koa (Koawin est  ): 9.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.49E-005 
       Octanol/air (Koa) model:  0.000406 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00342 
       Mackay model           :  0.00754 
       Octanol/air (Koa) model:  0.0314 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.5296 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00548 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  501.9
      Log Koc:  2.701 

 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 = 1.020 (BCF = 10.47)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  3.09E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.844E+004  hours   (1185 days)
    Half-Life from Model Lake : 3.104E+005  hours   (1.293E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       0.0459          1.27         1000       
   Water     17.2            900          1000       
   Soil      81.9            1.8e+003     1000       
   Sediment  0.817           8.1e+003     0          
     Persistence Time: 1.14e+003 hr




                    

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