Deprecated ChemSpider Record

You have reached the page for a ChemSpider record that has been deprecated.

This page is not active and is only accessible by directly using this URL. If you have been directed here from another website or database please notify the administrator of that resource. See below for more details.

ChemSpider 2D Image | 4-(2-Aminoethyl)-1,3-benzenediamine | C8H13N3

4-(2-Aminoethyl)-1,3-benzenediamine

  • Molecular FormulaC8H13N3
  • Average mass151.209 Da
  • Monoisotopic mass151.110947 Da
  • ChemSpider ID13802349

More details:

Date of deprecation: 13:33, Feb 22, 2024
Reason for deprecation: Deprecate record: Testing Bad record 2

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

1,3-Benzenediamine, 4-(2-aminoethyl)- [ACD/Index Name]
4-(2-Aminoethyl)-1,3-benzenediamine [ACD/IUPAC Name]
4-(2-Aminoéthyl)-1,3-benzènediamine [French] [ACD/IUPAC Name]
4-(2-Aminoethyl)-1,3-benzoldiamin [German] [ACD/IUPAC Name]
139055-57-5 [RN]
4-(2-Aminoethyl)benzene-1,3-diamine

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

Density: 1.2±0.0 g/cm3
Boiling Point: 354.2±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 59.9±0.0 kJ/mol
Flash Point: 193.5±0.0 °C
Index of Refraction: 1.653
Molar Refractivity: 47.8±0.0 cm3
#H bond acceptors: 3
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -1.07
ACD/LogD (pH 5.5): -4.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 78 Å2
Polarizability: 19.0±0.0 10-24cm3
Surface Tension: 60.9±0.0 dyne/cm
Molar Volume: 130.5±0.0 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) =  -1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.01E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000532 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):  1e+006
       log Kow used: -1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7979e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Anilines (amino-meta)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-013  atm-m3/mole
   Group Method:   3.01E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.594E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.05  (KowWin est)
  Log Kaw used:  -11.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.334
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4166
   Biowin2 (Non-Linear Model)     :   0.2200
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5447  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3876  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0014
   Biowin6 (MITI Non-Linear Model):   0.0196
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0757
 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):  0.0709 Pa (0.000532 mm Hg)
  Log Koa (Koawin est  ): 10.334
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.23E-005 
       Octanol/air (Koa) model:  0.0053 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00153 
       Mackay model           :  0.00337 
       Octanol/air (Koa) model:  0.298 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 232.8328 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.551 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00245 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  321.1
      Log Koc:  2.507 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.392E+010  hours   (9.966E+008 days)
    Half-Life from Model Lake : 2.609E+011  hours   (1.087E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       4.23e-007       1.1          1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

Click to predict properties on the Chemicalize site


Advertisement