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Search term: MF = 'C_{25}H_{35}NO'
ChemSpider 2D Image | 3-(Dimethylamino)-1-(4'-octyl-4-biphenylyl)-1-propanone | C25H35NO

3-(Dimethylamino)-1-(4'-octyl-4-biphenylyl)-1-propanone

  • Molecular FormulaC25H35NO
  • Average mass365.552 Da
  • Monoisotopic mass365.271851 Da
  • ChemSpider ID2379699

More details:

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

1-Propanone, 3-(dimethylamino)-1-(4'-octyl[1,1'-biphenyl]-4-yl)- [ACD/Index Name]
3-(Dimethylamino)-1-(4'-octyl-4-biphenylyl)-1-propanon [German] [ACD/IUPAC Name]
3-(Dimethylamino)-1-(4'-octyl-4-biphenylyl)-1-propanone [ACD/IUPAC Name]
3-(Diméthylamino)-1-(4'-octyl-4-biphénylyl)-1-propanone [French] [ACD/IUPAC Name]
3-Dimethylamino-1-(4'-octyl-biphenyl-4-yl)-propan-1-one
3-(dimethylamino)-1-(4'-octylbiphenyl-4-yl)propan-1-one

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

BAS 01123849 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 490.7±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 170.4±16.2 °C
Index of Refraction: 1.530
Molar Refractivity: 115.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 7.77
ACD/LogD (pH 5.5): 4.96
ACD/BCF (pH 5.5): 724.24
ACD/KOC (pH 5.5): 611.26
ACD/LogD (pH 7.4): 6.51
ACD/BCF (pH 7.4): 26049.31
ACD/KOC (pH 7.4): 21985.65
Polar Surface Area: 20 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 374.9±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) =  7.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.9E-009  (Modified Grain method)
    Subcooled liquid VP: 1.6E-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):  0.0422
       log Kow used: 7.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013588 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-009  atm-m3/mole
   Group Method:   5.87E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.445E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.12  (KowWin est)
  Log Kaw used:  -6.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.909
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5382
   Biowin2 (Non-Linear Model)     :   0.0804
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3375  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2106  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0641
   Biowin6 (MITI Non-Linear Model):   0.0241
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8644
 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):  2.13E-005 Pa (1.6E-007 mm Hg)
  Log Koa (Koawin est  ): 13.909
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.141 
       Octanol/air (Koa) model:  19.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.836 
       Mackay model           :  0.918 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.0123 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.069 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.877 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.263E+005
      Log Koc:  5.967 

 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 = 2.306 (BCF = 202.2)
       log Kow used: 7.12 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.907E+005  hours   (7946 days)
    Half-Life from Model Lake : 2.081E+006  hours   (8.669E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.89  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.11  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       0.025           2.14         1000       
   Water     2.01            900          1000       
   Soil      31.6            1.8e+003     1000       
   Sediment  66.4            8.1e+003     0          
     Persistence Time: 3.22e+003 hr

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