ChemSpider 2D Image | DIDIAVALO | C19H22N2

DIDIAVALO

  • Molecular FormulaC19H22N2
  • Average mass278.391 Da
  • Monoisotopic mass278.178314 Da
  • ChemSpider ID29065

More details:

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

125-79-1 [RN]
2,2-Diphenyl-4-dimethylaminovaleronitrile
204-755-9 [EINECS]
4-(Dimethylamino)-2,2-diphenylpentanenitrile [ACD/IUPAC Name]
4-(Diméthylamino)-2,2-diphénylpentanenitrile [French] [ACD/IUPAC Name]
4-(Dimethylamino)-2,2-diphenylpentannitril [German] [ACD/IUPAC Name]
4-(Dimethylamino)-2,2-diphenylvaleronitrile
Benzeneacetonitrile, α-[2- (dimethylamino)propyl]-α-phenyl-
Benzeneacetonitrile, α-[2-(dimethylamino)propyl]-α-phenyl-
Benzeneacetonitrile, α-[2-(dimethylamino)propyl]-α-phenyl- [ACD/Index Name]
More...

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

3BR2N4S09Z [DBID]
DEA No. 9254 [DBID]
NSC 2089 [DBID]
NSC2089 [DBID]
NSC50382 [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: 402.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.4±3.0 kJ/mol
Flash Point: 165.9±18.0 °C
Index of Refraction: 1.555
Molar Refractivity: 86.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.26
ACD/LogD (pH 5.5): 1.52
ACD/BCF (pH 5.5): 1.69
ACD/KOC (pH 5.5): 7.49
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 45.38
ACD/KOC (pH 7.4): 201.52
Polar Surface Area: 27 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 269.7±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-006  (Modified Grain method)
    Subcooled liquid VP: 1.36E-005 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):  55.17
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.261 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.569E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -8.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.785
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7890
   Biowin2 (Non-Linear Model)     :   0.9662
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0787  (months      )
   Biowin4 (Primary Survey Model) :   2.9492  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0205
   Biowin6 (MITI Non-Linear Model):   0.0158
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4695
 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):  0.00181 Pa (1.36E-005 mm Hg)
  Log Koa (Koawin est  ): 11.785
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00165 
       Octanol/air (Koa) model:  0.15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0564 
       Mackay model           :  0.117 
       Octanol/air (Koa) model:  0.923 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.8931 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.272 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0866 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.905E+004
      Log Koc:  4.898 

 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 = 2.199 (BCF = 158.1)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.229E+006  hours   (1.762E+005 days)
    Half-Life from Model Lake : 4.613E+007  hours   (1.922E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       0.00115         2.54         1000       
   Water     8.88            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.47            1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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