ChemSpider 2D Image | N,N-Bis(2-bromoethyl)-3-methyl-1-naphthalenamine | C15H17Br2N

N,N-Bis(2-bromoethyl)-3-methyl-1-naphthalenamine

  • Molecular FormulaC15H17Br2N
  • Average mass371.110 Da
  • Monoisotopic mass368.972748 Da
  • ChemSpider ID115347

More details:

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

1-Naphthalenamine, N,N-bis(2-bromoethyl)-3-methyl- [ACD/Index Name]
N,N-Bis(2-bromethyl)-3-methyl-1-naphthalinamin [German] [ACD/IUPAC Name]
N,N-Bis(2-bromoéthyl)-3-méthyl-1-naphtalénamine [French] [ACD/IUPAC Name]
N,N-Bis(2-bromoethyl)-3-methyl-1-naphthalenamine [ACD/IUPAC Name]
1-N,N-BIS(SS-BROMOETHYL)AMINO-3-METHYLNAPHTHALENE
70974-82-2 [RN]
n,n-bis(2-bromoethyl)-3-methylnaphthalen-1-amine

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

WB 4325 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 425.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 211.1±27.3 °C
Index of Refraction: 1.664
Molar Refractivity: 88.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.55
ACD/LogD (pH 5.5): 4.87
ACD/BCF (pH 5.5): 2948.42
ACD/KOC (pH 5.5): 10586.40
ACD/LogD (pH 7.4): 4.87
ACD/BCF (pH 7.4): 2957.37
ACD/KOC (pH 7.4): 10618.53
Polar Surface Area: 3 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 237.2±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) =  5.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.4E-007  (Modified Grain method)
    Subcooled liquid VP: 7.47E-006 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):  0.08183
       log Kow used: 5.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20494 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.626E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.56  (KowWin est)
  Log Kaw used:  -5.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.614
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3279
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1073  (months      )
   Biowin4 (Primary Survey Model) :   3.0265  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0052
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3610
 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):  0.000996 Pa (7.47E-006 mm Hg)
  Log Koa (Koawin est  ): 10.614
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00301 
       Octanol/air (Koa) model:  0.0101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0981 
       Mackay model           :  0.194 
       Octanol/air (Koa) model:  0.447 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.7706 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.615 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.146 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.075E+005
      Log Koc:  5.032 

 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 = 3.584 (BCF = 3833)
       log Kow used: 5.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5224  hours   (217.7 days)
    Half-Life from Model Lake : 5.715E+004  hours   (2381 days)

 Removal In Wastewater Treatment:
    Total removal:              88.99  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.24  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       0.0187          1.23         1000       
   Water     5.04            1.44e+003    1000       
   Soil      46.6            2.88e+003    1000       
   Sediment  48.3            1.3e+004     0          
     Persistence Time: 3.04e+003 hr

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