ChemSpider 2D Image | 3,3'-Dimethylbiphenyl-4,4'-diamine | C14H16N2

3,3'-Dimethylbiphenyl-4,4'-diamine

  • Molecular FormulaC14H16N2
  • Average mass212.290 Da
  • Monoisotopic mass212.131348 Da
  • ChemSpider ID8106

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

3,3'-Dimethylbiphenyl-4,4'-diamine [Wiki]
3,3'-Dimethyl-4,4'-diaminobiphenyl
[1,1'-Biphenyl]-4,4'-diamine, 3,3'-dimethyl- [ACD/Index Name]
119-93-7 [RN]
204-358-0 [EINECS]
2210640
2-Tolidine
3,3'-dimethyl-[1,1'-biphenyl]-4,4'-diamine
3,3'-Dimethyl-4,4'-biphenyldiamin [German] [ACD/IUPAC Name]
3,3'-Dimethyl-4,4'-biphenyldiamine [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

63HLO2IV6K [DBID]
46101_RIEDEL [DBID]
89580_FLUKA [DBID]
89584_FLUKA [DBID]
AI3-19499 [DBID]
BRN 2210640 [DBID]
C.I. 37230 [DBID]
C14443 [DBID]
CCRIS 256 [DBID]
CCRIS 5836 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White to reddish crystals or powder. [Note: Darkens on exposure to air. Often used in paste or wet cake form. Used as a basis for many dyes.] NIOSH DD1225000
    • Safety:

      45-22-51/53 Alfa Aesar A17837
      53-45-61 Alfa Aesar A17837
      9 Alfa Aesar A17837
      Danger Alfa Aesar A17837
      Danger Biosynth W-108492
      GHS07; GHS08; GHS09 Biosynth W-108492
      H302; H350; H411 Biosynth W-108492
      H350-H302-H411 Alfa Aesar A17837
      IRRITANT: May cause cancer,blindness,cyanosis, CNS damage Alfa Aesar A17837
      P201; P273; P308+P313 Biosynth W-108492
      P281-P273-P301+P312-P308+P313-P405-P501a Alfa Aesar A17837
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap flush immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH DD1225000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH DD1225000
    • Symptoms:

      Irritation eyes, nose; in animals: liver, kidney damage; [potential occupational carcinogen] NIOSH DD1225000
    • Target Organs:

      Eyes, respiratory system, liver, kidneys Cancer Site [in animals: liver, bladder & mammary gland tumors] NIOSH DD1225000
    • Incompatibility:

      Strong oxidizers NIOSH DD1225000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated/Daily Remove: When wet or contaminated Change: Daily Provide: Eyewash, Quick drench NIOSH DD1225000
    • Exposure Limits:

      NIOSH REL : Ca C 0.02 mg/m 3 [60-minute] [skin] See Appendix A See Appendix C OSHA PEL : See Appendix C NIOSH DD1225000
  • Gas Chromatography
    • Retention Index (Kovats):

      2217 (estimated with error: 83) NIST Spectra mainlib_291165, replib_80025, replib_221143, replib_229594
    • Retention Index (Lee):

      380.7 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 119937; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri
      381.39 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 119937; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 361.0±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.7±3.0 kJ/mol
Flash Point: 205.1±26.0 °C
Index of Refraction: 1.638
Molar Refractivity: 69.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 34.99
ACD/KOC (pH 5.5): 428.81
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 39.29
ACD/KOC (pH 7.4): 481.56
Polar Surface Area: 52 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 191.8±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) =  3.02
    Log Kow (Exper. database match) =  2.34
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-005  (Modified Grain method)
    MP  (exp database):  131.5 deg C
    BP  (exp database):  339 deg C
    Subcooled liquid VP: 0.00024 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):  379.4
       log Kow used: 2.34 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1300 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.078 mg/L
    Wat Sol (Exper. database match) =  1300.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.29E-011  atm-m3/mole
   Group Method:   8.10E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.517E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (exp database)
  Log Kaw used:  -8.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2883
   Biowin2 (Non-Linear Model)     :   0.0650
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3104  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1876  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1026
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0357
 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):  0.032 Pa (0.00024 mm Hg)
  Log Koa (Koawin est  ): 10.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.38E-005 
       Octanol/air (Koa) model:  0.0209 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00337 
       Mackay model           :  0.00744 
       Octanol/air (Koa) model:  0.626 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 188.8148 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.680 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00541 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7489
      Log Koc:  3.874 

 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 = 1.102 (BCF = 12.64)
       log Kow used: 2.34 (expkow database)

 Volatilization from Water:
    Henry LC:  8.1E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.053E+007  hours   (4.388E+005 days)
    Half-Life from Model Lake : 1.149E+008  hours   (4.787E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       0.000693        1.36         1000       
   Water     17.9            900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  0.111           8.1e+003     0          
     Persistence Time: 1.57e+003 hr




                    

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