ChemSpider 2D Image | 3,3'-Dimethoxybiphenyl-4,4'-diamine | C14H16N2O2

3,3'-Dimethoxybiphenyl-4,4'-diamine

  • Molecular FormulaC14H16N2O2
  • Average mass244.289 Da
  • Monoisotopic mass244.121185 Da
  • ChemSpider ID8104

More details:



Featured data source



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

[1,1'-Biphenyl]-4,4'-diamine, 3,3'-dimethoxy- [ACD/Index Name]
119-90-4 [RN]
204-355-4 [EINECS]
3,3'-Dimethoxy-[1,1'-biphenyl]-4,4'-diamine
3,3'-Dimethoxy-4,4'-biphenyldiamin [German] [ACD/IUPAC Name]
3,3'-Dimethoxy-4,4'-biphenyldiamine [ACD/IUPAC Name]
3,3'-Diméthoxy-4,4'-biphényldiamine [French] [ACD/IUPAC Name]
3,3'-Dimethoxy-4,4'-diaminodiphenyl
3,3'-Dimethoxybenzidin [Czech]
3,3'-DIMETHOXYBENZIDINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MJY508JZXV [DBID]
33430_FLUKA [DBID]
AI3-00864 [DBID]
AIDS019219 [DBID]
AIDS-019219 [DBID]
C.I. 24110 [DBID]
CCRIS 249 [DBID]
D9143_SIGMA [DBID]
HSDB 1627 [DBID]
KBio2_002519 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 391.3±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.1±3.0 kJ/mol
Flash Point: 206.1±0.0 °C
Index of Refraction: 1.619
Molar Refractivity: 72.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.58
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 14.23
ACD/KOC (pH 5.5): 223.15
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.50
ACD/KOC (pH 7.4): 258.70
Polar Surface Area: 71 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 207.3±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) =  2.08
    Log Kow (Exper. database match) =  1.81
       Exper. Ref:  Debnath,AK et al. (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.09E-006  (Modified Grain method)
    MP  (exp database):  137 deg C
    BP  (exp database):  356 deg C
    Subcooled liquid VP: 9.51E-005 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):  723.9
       log Kow used: 1.81 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  60 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  77.542 mg/L
    Wat Sol (Exper. database match) =  60.00
       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 :   1.81E-013  atm-m3/mole
   Group Method:   4.66E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.148E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (exp database)
  Log Kaw used:  -11.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4276
   Biowin2 (Non-Linear Model)     :   0.5553
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2732  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4328  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1106
   Biowin6 (MITI Non-Linear Model):   0.0273
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0952
 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):  0.0127 Pa (9.51E-005 mm Hg)
  Log Koa (Koawin est  ): 12.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000237 
       Octanol/air (Koa) model:  2.14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00847 
       Mackay model           :  0.0186 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.7015 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.953 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0135 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1447
      Log Koc:  3.160 

 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 = 0.694 (BCF = 4.94)
       log Kow used: 1.81 (expkow database)

 Volatilization from Water:
    Henry LC:  4.66E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.964E+007  hours   (8.182E+005 days)
    Half-Life from Model Lake : 2.142E+008  hours   (8.926E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       0.00048         1.91         1000       
   Water     26.7            900          1000       
   Soil      73.2            1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.32e+003 hr




                    

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