ChemSpider 2D Image | DASB | C16H17N3S

DASB

  • Molecular FormulaC16H17N3S
  • Average mass283.391 Da
  • Monoisotopic mass283.114319 Da
  • ChemSpider ID8621986

More details:

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

3-Amino-4-({2-[(dimethylamino)methyl]phenyl}sulfanyl)benzonitril [German] [ACD/IUPAC Name]
3-Amino-4-({2-[(dimethylamino)methyl]phenyl}sulfanyl)benzonitrile [ACD/IUPAC Name]
3-Amino-4-({2-[(diméthylamino)méthyl]phényl}sulfanyl)benzonitrile [French] [ACD/IUPAC Name]
3-amino-4-(2-dimethylaminomethylphenylsulfanyl)benzonitrile
3-Amino-4-(2-dimethylaminomethyl-phenylsulfanyl)-benzonitrile
627490-01-1 [RN]
Benzonitrile, 3-amino-4-[[2-[(dimethylamino)methyl]phenyl]thio]- [ACD/Index Name]
DASB [Wiki]
N,N-dimethyl-2-(2-amino-4-cyanophenylthio)benzylamine
3-amino-4-(2-dimethylaminomethylphenylsulfanyl)-benzonitrile
More...

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

PP549Z0645 [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: 424.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.9±3.0 kJ/mol
Flash Point: 210.5±28.7 °C
Index of Refraction: 1.656
Molar Refractivity: 85.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.82
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 8.35
ACD/KOC (pH 7.4): 76.83
Polar Surface Area: 78 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 61.2±5.0 dyne/cm
Molar Volume: 232.5±5.0 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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-008  (Modified Grain method)
    Subcooled liquid VP: 9.02E-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):  149.5
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  125.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.86E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.285E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -11.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.841
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4806
   Biowin2 (Non-Linear Model)     :   0.3772
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1008  (months      )
   Biowin4 (Primary Survey Model) :   2.9773  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2992
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3511
 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):  0.00012 Pa (9.02E-007 mm Hg)
  Log Koa (Koawin est  ): 14.841
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0249 
       Octanol/air (Koa) model:  170 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.474 
       Mackay model           :  0.666 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.1850 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.268 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.57 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7148
      Log Koc:  3.854 

 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 = 1.783 (BCF = 60.63)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  5.86E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.682E+010  hours   (7.008E+008 days)
    Half-Life from Model Lake : 1.835E+011  hours   (7.645E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       6.31e-007       2.54         1000       
   Water     9.86            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.421           1.3e+004     0          
     Persistence Time: 2.76e+003 hr

Click to predict properties on the Chemicalize site


Advertisement