ChemSpider 2D Image | N,N'-Dibenzyl-N,N'-dimethyl-3-(2-naphthylsulfonyl)-1,2-propanediamine | C29H32N2O2S

N,N'-Dibenzyl-N,N'-dimethyl-3-(2-naphthylsulfonyl)-1,2-propanediamine

  • Molecular FormulaC29H32N2O2S
  • Average mass472.642 Da
  • Monoisotopic mass472.218445 Da
  • ChemSpider ID3130619

More details:

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

1,2-Propanediamine, N1,N2-dimethyl-3-(2-naphthalenylsulfonyl)-N1,N2-bis(phenylmethyl)- [ACD/Index Name]
N,N'-Dibenzyl-N,N'-dimethyl-3-(2-naphthylsulfonyl)-1,2-propandiamin [German] [ACD/IUPAC Name]
N,N'-Dibenzyl-N,N'-dimethyl-3-(2-naphthylsulfonyl)-1,2-propanediamine [ACD/IUPAC Name]
N,N'-Dibenzyl-N,N'-dimethyl-3-(2-naphthylsulfonyl)propane-1,2-diamine
N,N'-Dibenzyl-N,N'-diméthyl-3-(2-naphtylsulfonyl)-1,2-propanediamine [French] [ACD/IUPAC Name]
N*1*,N*2*-Dibenzyl-N*1*,N*2*-dimethyl-3-(naphthalene-2-sulfonyl)-propane-1,2-diamine
N,N'-dibenzyl-N,N'-dimethyl-3-(naphthalen-2-ylsulfonyl)propane-1,2-diamine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 631.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.3±3.0 kJ/mol
Flash Point: 335.5±31.5 °C
Index of Refraction: 1.631
Molar Refractivity: 142.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.55
ACD/LogD (pH 5.5): 4.17
ACD/BCF (pH 5.5): 416.80
ACD/KOC (pH 5.5): 1098.59
ACD/LogD (pH 7.4): 5.39
ACD/BCF (pH 7.4): 6988.54
ACD/KOC (pH 7.4): 18420.13
Polar Surface Area: 49 Å2
Polarizability: 56.6±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 400.7±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-013  (Modified Grain method)
    Subcooled liquid VP: 5.56E-011 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):  1.643
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.3584 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.451E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -13.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.332
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3682
   Biowin2 (Non-Linear Model)     :   0.0105
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6891  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5996  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7864
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7873
 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):  7.41E-009 Pa (5.56E-011 mm Hg)
  Log Koa (Koawin est  ): 18.332
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  405 
       Octanol/air (Koa) model:  5.27E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.1507 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.602 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.035E+007
      Log Koc:  7.606 

 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 = 2.746 (BCF = 557.2)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   3.7E+012  hours   (1.542E+011 days)
    Half-Life from Model Lake : 4.037E+013  hours   (1.682E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       1.57e-005       1.2          1000       
   Water     3.6             4.32e+003    1000       
   Soil      91.2            8.64e+003    1000       
   Sediment  5.22            3.89e+004    0          
     Persistence Time: 8.55e+003 hr

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